By Edward R. T. Tiekink, Jagadese Vittal, Michael Zaworotko
ISBN-10: 0470319909
ISBN-13: 9780470319901
ISBN-10: 0470681799
ISBN-13: 9780470681794
Organic Crystal Engineering presents reports of themes in natural crystal engineering that may be of curiosity to all researchers in molecular solid-state chemistry. Specialist reports written through the world over famous researchers, drawn from either academia and undefined, hide issues together with crystal constitution prediction gains, polymorphism, reactions within the solid-state, designing new arrays and delineating well-known intermolecular forces for very important natural molecules.Content:
Chapter 1 The function of the Cambridge Structural Database in Crystal Engineering (pages 1–41): Andrew D. Bondw
Chapter 2 Computational Crystal constitution Prediction: in the direction of In SilicoSolid shape Screening (pages 43–66): Graeme M. Day
Chapter three Multi?Component Pharmaceutical Crystalline stages: Engineering for functionality (pages 67–99): Matthew L. Peterson, Edwin A. Collier, Magali B. Hickey, Hector Guzman and orn Almarsson
Chapter four complicated Formation of Surfactants with fragrant Compounds and their Pharmaceutical purposes (pages 101–150): Yuji Ohashi, Keiju Sawada and Nahoko Iimura
Chapter five Hydrogen Bonding and Molecular Packing in Multi?functional Crystal buildings (pages 151–189): Ashwini Nangia
Chapter 6 patience of N?H…S Hydrogen Bonding in Thiocarbamide constructions (pages 191–214): Edward R. T. Tiekink
Chapter 7 Crystal Engineering with Molecules Containing Amide and Pyridine Functionalities (pages 215–238): Kumar Biradha and Lalit Rajput
Chapter eight Urea/Thiourea?Anion Host Lattices, Stabilization of Labile Species, and Designed building of Rosette Ribbon and Layers (pages 239–312): Thomas C. W. Mak, Chi?Keung Lam, Jie Han, Qi Li and Feng Xue
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Extra info for Organic Crystal Engineering: Frontiers in Crystal Engineering
Sample text
45] based upon weighted cross-correlation (WCC) functions which are normalised and can be adapted to account for shifts in peak positions. The WCC procedure employs the concept of a ‘neighbourhood’, by which individual points in the profile are compared not just with exactly equivalent points in the reference profile, but also with points in the local neighbourhood, the scope of which is defined by a triangle function of specified width. Triangle functions that are narrow ignore the neighbourhood of the points in the profile, leading to strict requirements for similarity, while triangle functions that are broad lead often to uniformly high similarity values.
Taken to its extreme, cluster analysis can be made to show that each structure in a dataset is unique. At the other extreme, suitably liberal criteria will cluster all structures into a single group, without any discriminatory power. The most effective clustering level obviously lies somewhere between, and requires some level of input regarding how the results are to be interpreted. An effective procedure usually involves initial clustering into a small group of distinctly different clusters, which can then be sub-clustered to reveal more subtle differences.
4), together with a list of constraints on bond lengths, bond angles or bond torsion angles. 4 A generalised 3DSEARCH query containing three substructures (1–3) with four specified connections. ). The connections are defined between specified atoms in each substructure and can be constrained using a range of criteria (intra- or intermolecular, distance, angle, torsion). Reproduced from [32] by permission of the International Union of Crystallography criteria, such as particular interatomic distances.
Organic Crystal Engineering: Frontiers in Crystal Engineering by Edward R. T. Tiekink, Jagadese Vittal, Michael Zaworotko
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