Archive for the ‘Uncategorized’ Category

CrystEngComm Impact Factor – 3.474

The 2016 Journal Citation Reports® have just been released and we are pleased to  announce that CrystEngComm received an Impact Factor of  3.474.

We would like to thank all our authors, referees and readers who have contributed to this success, as well our Editorial and Advisory Boards for their hard work and continued support. Because of you, CrystEngComm has maintained its position as the largest publisher of high quality fundamental research across the field of crystal engineering.

We invite you to submit your best work to CrystEngComm!

Here are the top five articles that contributed to the 2016 Impact Factor. All of these articles will be free to access for 4 weeks.

 

Yangyang Dang, Yang Liu, Youxuan Sun, Dongsheng Yuan, Xiaolong Liu, Weiqun Lu, Guangfeng Liu, Haibing Xia and Xutang Tao  

CrystEngComm, 2015,17, 665-670
DOI: 10.1039/C4CE02106A, Paper

 

CrystEngComm, 2015,17, 229-246
DOI: 10.1039/C4CE01693A, Highlight
From themed collection Metal-Organic Frameworks and Hybrid Materials

 

M. A. Nasalevich, M. van der Veen, F. Kapteijn and J. Gascon  

CrystEngComm, 2014,16, 4919-4926
DOI: 10.1039/C4CE00032C, Highlight

 

CrystEngComm, 2015,17, 2279-2293
DOI: 10.1039/C4CE02090A, Paper

 

Jonas Nyman and Graeme M. Day  

CrystEngComm, 2015,17, 5154-5165
DOI: 10.1039/C5CE00045A, Paper
From themed collection Polymorphism

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Celebrate Canadian Chemistry with the RSC!

To commemorate the 100th anniversary of the Canadian Chemistry Conference, and the 150th birthday of Canada itself, we’ve released a special cross-journal web collection that highlights the excellence and breadth of Canadian research.

It’s free to access until June 18th and features papers in CrystEngComm and twenty other RSC journals. It contains contributions from our Editorial and Advisory Boards, including the Chair of the CrystEngComm editorial board, Leonard R. MacGillivray.

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Most Cited of 2016

Here are some of the most cited research papers published CrystEngComm in 2016. With authors from China, India, the UK, Malaysia, Canada and Portugal they highlight what’s hot in the world of Crystal Engineering.

Graphical abstract: Inside front cover

Hao Cui, Yingxia Wang, Yanhu Wang, Yan-Zhong Fan, Li Zhang and Cheng-Yong Su  
CrystEngComm, 2016,18, 2203-2209
DOI: 10.1039/C6CE00358C
CrystEngComm, 2016,18, 2490-2499
DOI: 10.1039/C5CE02492G
S. S. Kushvaha, M. Senthil Kumar, B. S. Yadav, Pawan K. Tyagi, Sunil Ojha, K. K. Maurya and B. P. Singh 
CrystEngComm, 2016,18, 744-753
DOI: 10.1039/C5CE02257F
Kai-Min Wang, Lin Du, Yu-Lu Ma, Jing-Song Zhao, Quan Wang, Tong Yan and Qi-Hua Zhao  
CrystEngComm, 2016,18, 2690-2700
DOI: 10.1039/C5CE02367J
Anirban Karmakar, Susanta Hazra, M. Fátima C. Guedes da Silva, Anup Paul and Armando J. L. Pombeiro  
CrystEngComm, 2016,18, 1337-1349
DOI: 10.1039/C5CE01456E
Yee Seng Tan, Siti Nadiah Abdul Halim, Kieran C. Molloy, Anna L. Sudlow, A. Otero-de-la-Roza and Edward R. T. Tiekink  
CrystEngComm, 2016,18, 1105-1117
DOI: 10.1039/C5CE02126J
Xiao-Wu Lei, Cheng-Yang Yue, Li-Juan Feng, Yong-Fang Han, Rong-Rong Meng, Jiang-Tao Yang, Hao Ding, Chuan-Sheng Gao and Chun-Yan Wang  
CrystEngComm, 2016,18, 427-436
DOI: 10.1039/C5CE01669J

 

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Top 10 Reviewers for CrystEngComm

In celebration of Peer Review Week, with the theme of Recognition for Review – we would like to highlight the top 10 reviewers for CrystEngComm in 2016, as selected by the editor for their significant contribution to the journal.

Dr Igor KasatkinSaint-Petersburg State University
Dr Goutam KoleNational University of Singapore
Professor Dino AquilanoUniversity of Torino
Dr Jack CleggUniversity of Queensland
Professor Huiging Fan, Northwestern Polytechnical University
Dr Joaquin CoronasUniversidad de Zaragoza
Dr Laszlo FabianUniversity of East Anglia
Dr Senthil Kumar PandianUniversity of Delhi
Dr Dongpeng YanBeijing University of Chemical Technology
Dr Jeremy KlostermanBowling Green State University

We would like to say a massive thank you to these reviewers as well as the CrystEngComm board and all of the crystal engineering community for their continued support of the journal, as authors, reviewers and readers.


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Crystal growth control via orientated aggregation.

A recent paper in CrystEngComm details a new synthetic method to create magnenite (iron oxide) nanoparticles (NPs), based on the orientated aggregation of particles using a calixarene macrocycle. The new method allows for control of the type of NPs produced and could potentially be applied to the growth of other nanomaterials.

Magnetite has promising biomedical applications due to its interesting magnetic and electrochemical properties and has been studied for drug delivery, biosensing and cancer treatment.  The NPs can reduce oxidative stress from electromagnetic radiation and raise temperature around the tumour cells in the presence of an applied magnetic field, killing cancer cells through localised heating. In contrast to traditional strategies of crystal growth, orientated aggregation is a mediated approach in which primary crystallites assemble into secondary crystals. The mediator can be other particles, specific molecules or an applied field. NPs grown this way often exhibit different morphologies and properties to the starting material.

Images of multicore (a,b) and octahedral (d,e) NPs

The authors postulated that the use of an organic molecule that complexes with iron could be used to induce aggregation and chose p-tert-butylcalix[8]arene,  calixarene molecules are used in host-guest chemistry to induce efficient and selective hosts.  A reaction mixture of the calixarene, iron(III) acetylacetonate and oleic acid was heated at 200°C for 2 hours, before being refluxed for one hour to promote crystal growth. The initial ratio of the reactants (0.5:1:2) produced multicore NPs with an average size of 40nm and primary crystallites of 7nm. Raising the iron:calixarene ratio to 1:1 resulted in a new morphology being produced, octahedral NPs were now produced exclusively with an average size of 50nm. An experiment without the calixarene produced different NPs again, this time much smaller (7nm) single core NPs. Further experiments varying the heating time and ratios resulted in defect octahedral NPs.

The colloidal and magnetic properties of the NPs were then measured with the multicore structures exhibiting excellent properties. The authors conclude that their synthesis method is easy to perform, reproducible and controllable.

For more information, read the full paper at:

Tuning morphology and magnetism of magnetite nanoparticles by calix[8]arene-induced oriented aggregation

Francesco Vita,  Helena Gavilán, Francesca Rossi, César de Julián Fernández, Andrea Secchi, Arturo Arduini, Franca Albertini and  M. Puerto Morales

CrystEngComm, 2016, Advance Article

DOI: 10.1039/C6CE01252C

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Conference Report: 3rd China-India-Singapore Symposium on Crystal Engineering

The 3rd China-India-Singapore (CIS) Symposium on Crystal Engineering was recently held at the Indian Institute of Science, Bangalore, India, 8–10 December, 2014.

The CIS symposium series on “Crystal Engineering” was conceived so that researchers from China, India and Singapore could meet, discuss, present and exchange their research work to accelerate the growth of crystal engineering.

The symposium series aims to discuss and acknowledge recent advances in the field of crystal engineering in the south Asian region. The 1st CIS Symposium on Crystal Engineering was held at National University of Singapore (NUS) from 30 July –
2 August, 2010. The 2nd CIS Symposium on Crystal Engineering was held at Guangzhou, China, 20–23 November, 2012.

The 3rd CIS Symposium on Crystal Engineering was recently organized by Professors Gautam. R. Desiraju and S. Natarajan at the Solid State and Structural Chemistry Unit, at the Indian Institute of Science. A total of 22 researchers from different institutes in China, India and Singapore presented their work, ranging from the research areas of porous materials and pharmaceutical solids to intermolecular interactions and computational chemistry. This symposium highlighted some of the recent developments in the field of organic, inorganic, pharmaceutical and organic-semiconductor materials achieved through the applications of crystal engineering.

3rd China-India-Singapore (CIS) Symposium on Crystal Engineering

The 3rd CIS Symposium on Crystal Engineering started with the welcome address from Prof. S. Natarajan (IISc, India) followed by inaugural speeches by Prof. Gautam R. Desiraju (IISc, India) and Prof. Shilun Qiu (Jilin University, China). This was followed by the first scientific lecture by Prof. X.M. Chen (Sun Yat-Sen University, China) on “Metal Organic Frameworks for Molecular Oxygen Sensing”. Prof. T.N. Guru Row (IISc Bangalore, India), Prof. A. Ramanan (IIT Delhi, India), and Prof. Cheng Peng (Nankai University, China) described the use of the crystal engineering concepts towards understanding the a) relevance of intermolecular interactions, b) structure and properties of metal carbarboxylate-based supramolecular assemblies and c) rational design of molecular magnetic materials. Other speakers of the first day were Prof. S. Aipitamula (A*STAR, Singapore), Prof. P. Dastidar (IACS, India), Prof. C. Malla Reddy (IISER Kolkata, India), Prof. P. Thilagar (IISc Bangalore, India), and Prof. P. Venugopalan (Punjab University, India).

On the second day of the meeting, Prof. J.J. Vittal (National University of Singapore, Singapore) outlined an interesting project on “Crystal Engineering of Photoreactive and Photosalient Crystals”. This was followed by the scientific lectures by Profs. Lu Tong-Bu (Sun Yet-Sen University, China), R. Banerjee (CSIR-NCL, India), V.R. Pedireddi (IIT Bhubaneswar, India), P.S. Mukherjee (IISc Bangalore, India), Su Cheng-Yong (Sun Yet-Sen University, China), J.N. Moorthy (IIT Kanpur, India), T.K. Maji (JNCASR, Bangalore, India), A. Nangia (University of Hyderabad, India), B. K. Saha (Pondicherry University, India) and Daliang Zhang (Jilin University, China).

Prof. Shilun Qiu, (Jilin University, China) delivered a stimulating talk on gas storage in metal-organic frameworks and covalent-organic frameworks during the final day of the meeting. His talk was followed by the scientific lectures by Profs. K. Biradha (IIT Kharagpur, India), and T.S Thakur (Central Drug Research Institute, India).

The next meeting will be held in 2016 as a South and East Asia Conference on Crystal Engineering, SEACCE. This meeting will aim to popularize the idea of crystal engineering in countries such as Bangladesh, Malaysia, Nepal, Pakistan, Sri Lanka, Thailand, and Vietnam. A resolution was signed by the participants from China, India and Singapore. The next meeting is likely to be held in Nepal, Sri Lanka or Bhutan in the summer of 2016.

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New web interface for viewing and downloading crystal structures

Over on our eScience pages, Aileen Day has blogged about linking 2D structures in ChemSpider to the corresponding experimental 3D structures in the Cambridge Structural Database (CSD).

As well as these links, you can go also go directly from Royal Society of Chemistry journal articles to corresponding entries in the CSD. These links now resolve to a brand new interface over at the Cambridge Crystallographic Data Centre (CCDC), where anyone can immediately see interactive 3D visualisations of structures along with chemical interpretations.

The best example of this is probably a recent structure of vanillic acid and theophylline (see the image below), a flavoursome combination, as a form of vanillic acid gives, yes, you guessed it, the flavour of vanilla, whereas theophylline is found in cocoa beans. This happens to be the 750,000th entry added to the CSD! It’s a structure reported in a CrystEngComm article by Ayesha Jacobs and Francoise Amombo Noa from the Cape Peninsula University of Technology in South Africa.

CSD entry

This new web interface is great news for our readers, as it provides a much richer user experience for viewing CSD structures after clicking on links within Royal Society of Chemistry journal articles. You can also download the structures, along with all of the available experimental data. You can do this from all of the platforms that you use to read Royal Society of Chemistry articles, including your mobile devices. And it’s up to the minute – as soon as crystal structures are published in a Royal Society of Chemistry journal, the corresponding entries are made available through an automated feed from us to the CCDC. Give it a try!

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Pine-like manganese dioxide for use in battery anodes

In their recent CrystEngComm paper, Sun and co-workers produce manganese dioxide particles with different shapes using electrospun organic template molecules and hydrothermal synthesis. Using fibres of polyacetonitrile and carbon results in ‘pine like’ nanorods, which demonstrate promising electrochemical performance for use as an anode material in lithium ion batteries.

Electrospinning — drawing fibres out of solution using an electrical charge — is used here to create organic precursors that are used as templates in hydrothermal synthesis to create unique nanostructures. First, manganese dioxide nanorods are produced and, depending on the template, can be solid or hollow. Then, further heat treatment gives 3D ‘pine like’ spikey structures resulting from the growth of small nanorods perpendicular to the first direction of growth.

An example of manganese dioxide α-MnO2 ‘pine like’ nanostructures from Sun and co-workers is shown below.

An example of manganese dioxide α-MnO2 ‘pine like’ nanostructures from Sun and co-workers.

Lithium ion batteries are all around us in electronic devices and are composed of 3 parts — a cathode, an electrolyte and an anode. Transition metal oxides, such as manganese dioxide, have been widely studied as anode materials owing to their stability and desirable electrochemical characteristics such as high capacity and high rate performance.

The large surface area and large contact interfaces for lithium ion transport results in potential application for these manganese dioxide nanostructures as an anode material. High reversible capacity and retained good performance after numerous cycles confirm this, and the results are comparable to other leading materials. The authors hope that this method can now be applied to other transition metal oxides.

Read more detail in the full article at:

Morphology and crystallinity-controlled synthesis of MnO2 hierarchical nanostructures and their application in lithium ion batteries
Dongfei Sun, Jiangtao Chen, Juan Yanga and Xingbin Yan
CrystEngComm, 2014, 16, 10476-10484
DOI: 10.1039/C4CE01604A


Rachel Coulter is currently working on a PhD at the University of Liverpool investigating near infrared absorbing materials. Her interests include solvothermal synthesis, optical applications of inorganic compounds and synthesis of nanoparticles. She received an MChem from the University of Edinburgh in 2011, which included an Erasmus year in Lille, France.

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Will it crystallise?

One of the biggest barriers when it comes to studying the structures of molecules is the ability to obtain them in a crystalline form for x-ray diffraction. Now, Richard Cooper and Jerome Wicker at the University of Oxford, UK, have developed a machine learning approach to predict whether a small organic molecule will be able to crystallise. Since crystallinity is vital both for determining structures, and also for the delivery of many drugs, this work could provide valuable information.

0χv was found to give the highest predictive accuracy in determining crystallisation propensity

0χv was found to give the highest predictive accuracy in determining crystallisation propensity

Machine learning involves the construction of algorithms that can learn from data, and it has been used in the past to predict the solubilities and melting points of materials. Cooper and Wicker set out to test whether simple two-dimensional information, such as atom types, bond types and molecular volume, could be used to predict if a material would crystallise.

Interested? Read the full story at Chemistry World.

The original article can be read below:

Will it crystallise? Predicting crystallinity of molecular materials
Jerome G. P. Wicker and Richard I. Cooper
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01912A

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October’s HOT articles

Please take a look at our new batch of HOT articles which are free to access for 4 weeks only!

Our HOT articles have also been compiled into a collection and are available for viewing on our website

Cocrystallization of pyrogallol[4]arenes with 1-(2-pyridylazo)-2-naphthol
Constance R. Pfeiffer, Drew A. Fowler, Simon Teat and Jerry L. Atwood
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01768D

Graphical Abstract

Free to access until 26th November 2014


Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): computational assessment based on Bader charge analysis
Monica Kosa and Dan Thomas Major
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01387E

Graphical Abstract

Free to access until 26th November 2014


Halogen-bond driven co-crystallization of potential anti-cancer compounds: a structural study
Christer B. Aakeröy, Dhanushi Welideniya, John Desper and Curtis Moore
CrystEngComm, 2014, 16, 10203-10209
DOI: 10.1039/C4CE01614A

Graphical Abstract

Free to access until 26th November 2014


 

Generation of luminescence in biomineralized zirconia by zirconia-binding peptides
D. Rothenstein, D. Shopova-Gospodinova, G. Bakradze, L. P. H. Jeurgens and J. Bill
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01510J

Graphical Abstract

Free to access until 26th November 2014

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