scholarly journals Understanding stress-induced disorder and breakage in organic crystals: beyond crystal structure anisotropy

2021 ◽  
Author(s):  
Gabriela Schneider-Rauber ◽  
Mihails Arhangelskis ◽  
Wei-Pin Goh ◽  
James Cattle ◽  
Nicole Hondow ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Engineering ◽  
Organic Crystals ◽  
Organic Solids ◽  
Design And Synthesis

Crystal engineering has advanced the strategies of design and synthesis of organic solids with the main focus being on customising the properties of the materials.

scholarly journals Contact map based crystal structure prediction using global optimization

CrystEngComm ◽  
2021 ◽  
Author(s):  
Jianjun Hu ◽  
Wenhui Yang ◽  
Rongzhi Dong ◽  
Yuxin Li ◽  
Xiang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Crystal Engineering ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
New Materials ◽  
Contact Map

Crystal structure prediction is now playing an increasingly important role in the discovery of new materials or crystal engineering.

Crystal engineering of nonporous organic solids for methane sorption

2005 ◽  
pp. 4420 ◽  
Author(s):  
Praveen K. Thallapally ◽  
Trevor B. Wirsig ◽  
Leonard J. Barbour ◽  
Jerry L. Atwood
Keyword(s):  
Crystal Engineering ◽  
Organic Solids ◽  
Methane Sorption

scholarly journals Unusual co-crystal of isonicotinamide: the structural landscape in crystal engineering

2012 ◽  
Vol 370 (1969) ◽  
pp. 2900-2915 ◽  
Author(s):  
Srinu Tothadi ◽  
Gautam R. Desiraju
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Crystal Engineering ◽  
Organic Molecule ◽  
Reference Molecule ◽  
Hydrogen Bonded

The idea of a structural landscape is based on the fact that a large number of crystal structures can be associated with a particular organic molecule. Taken together, all these structures constitute the landscape. The landscape includes polymorphs, pseudopolymorphs and solvates. Under certain circumstances, it may also include multi-component crystals (or co-crystals) that contain the reference molecule as one of the components. Under still other circumstances, the landscape may include the crystal structures of molecules that are closely related to the reference molecule. The idea of a landscape is to facilitate the understanding of the process of crystallization. It includes all minima that can, in principle, be accessed by the molecule in question as it traverses the path from solution to the crystal. Isonicotinamide is a molecule that is known to form many co-crystals. We report here a 2:1 co-crystal of this amide with 3,5-dinitrobenzoic acid, wherein an unusual N−H⋯N hydrogen-bonded pattern is observed. This crystal structure offers some hints about the recognition processes between molecules that might be implicated during crystallization. Also included is a review of other recent results that illustrate the concept of the structural landscape.

Supramolecular [Na(15-crown-5)]+ cations anchored to face sharing octahedral lead bromide chains featuring a rotor in a one-dimensional perovskite with a reversible isostructural phase transition near room temperature

CrystEngComm ◽  
2021 ◽  
Author(s):  
Guo-Jun Yuan ◽  
Hong Zhou ◽  
Li Li ◽  
Hong Chen ◽  
Xiaoming Ren
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Crystal Structures ◽  
Crystal Engineering ◽  
Room Temperature ◽  
One Dimensional ◽  
Lead Bromide ◽  
Engineering Study ◽  
Isostructural Phase Transition

Crystal engineering study aims at a better understanding of the correlation between the components and crystal structures, so that the desired crystal structure and functionality will be acquired. In this...

scholarly journals A Dendralenic C–H Acid

Synlett ◽  
2019 ◽  
Vol 30 (04) ◽  
pp. 433-436 ◽  
Author(s):  
Denis Höfler ◽  
Richard Goddard ◽  
Nils Nöthling ◽  
Benjamin List
Keyword(s):  
Crystal Structure ◽  
Acid Catalysis ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Design And Synthesis ◽  
Brönsted Acid ◽  
Bronsted Acid Catalysis

The design and synthesis of a strong, dendralenic C–H acid is described. Crystal structure analyses confirm the proposed structure. Despite the moderate stability of our motif, an application to Brønsted acid catalysis has been explored.

scholarly journals Mercury 4.0: from visualization to analysis, design and prediction

2020 ◽  
Vol 53 (1) ◽  
pp. 226-235 ◽  
Author(s):  
Clare F. Macrae ◽  
Ioana Sovago ◽  
Simon J. Cottrell ◽  
Peter T. A. Galek ◽  
Patrick McCabe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Engineering ◽  
Simple Structure ◽  
Visualization Tool ◽  
Cambridge Crystallographic Data Centre ◽  
Analysis Software ◽  
Scientific Communities ◽  
Data Centre ◽  
Chemical Crystallography ◽  
Analysis Design

The program Mercury, developed at the Cambridge Crystallographic Data Centre, was originally designed primarily as a crystal structure visualization tool. Over the years the fields and scientific communities of chemical crystallography and crystal engineering have developed to require more advanced structural analysis software. Mercury has evolved alongside these scientific communities and is now a powerful analysis, design and prediction platform which goes a lot further than simple structure visualization.

scholarly journals Towards computer-guided tuning of the crystal packing of porous organic cages

2014 ◽  
Vol 70 (a1) ◽  
pp. C667-C667
Author(s):  
Angeles Pulido ◽  
Ming Liu ◽  
Paul Reiss ◽  
Anna Slater ◽  
Sam Chong ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Engineering ◽  
Molecular Sieves ◽  
Structure Prediction ◽  
Crystal Packing ◽  
Aromatic Aldehydes ◽  
Lattice Energy ◽  
Building Blocks ◽  
Molecular Assembly ◽  
Computational Techniques

Among microporous materials, there has been an increasing recent interest in porous organic cage (POC) crystals, which can display permanent intrinsic (molecular) and extrinsic (crystal network) porosity. These materials can be used as molecular sieves for gas separation and potential applications as enzyme mimics have been suggested since they exhibit structural response toward guest molecules[1]. Small structural modifications of the initial building blocks of the porous organic molecules can lead to quite different molecular assembly[1]. Moreover, the crystal packing of POCs is based on weak molecular interactions and is less predictable that other porous materials such as MOFs or zeolites.[2] In this contribution, we show that computational techniques -molecular conformational searches and crystal structure prediction- can be successfully used to understand POC crystal packing preferences. Computational results will be presented for a series of closely related tetrahedral imine- and amine-linked porous molecules, formed by [4+6] condensation of aromatic aldehydes and cyclohexyl linked diamines. While the basic cage is known to have one strongly preferred crystal structure, the presence of small alkyl groups on the POC modifies its crystal packing preferences, leading to extensive polymorphism. Calculations were able to successfully identify these trends as well as to predict the structures obtained experimentally, demonstrating the potential for computational pre-screening in the design of POCs within targeted crystal structures. Moreover, the need of accurate molecular (ab initio calculations) and crystal (based on atom-atom potential lattice energy minimization) modelling for computer-guided crystal engineering will be discussed.

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