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JournalISSN: 1466-8033


About: CrystEngComm is an academic journal. The journal publishes majorly in the area(s): Supramolecular chemistry & Ligand. It has an ISSN identifier of 1466-8033. Over the lifetime, 13314 publication(s) have been published receiving 292884 citation(s). more


Journal ArticleDOI: 10.1039/B818330A
Mark A. Spackman1, Dylan Jayatilaka1Institutions (1)
07 Jan 2009-CrystEngComm
Abstract: In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt to venture beyond the current paradigm—internuclear distances and angles, crystal packing diagrams with molecules represented via various models, and the identification of close contacts deemed to be important—and to view molecules as “organic wholes”, thereby fundamentally altering the discussion of intermolecular interactions through an unbiased identification of all close contacts. more

3,581 Citations

Journal ArticleDOI: 10.1039/B203191B
Mark A. Spackman1, Joshua J. McKinnon1Institutions (1)
01 Aug 2002-CrystEngComm
Abstract: We have recently described a remarkable new way of exploring packing modes and intermolecular interactions in molecular crystals using a novel partitioning of crystal space. These molecular Hirshfeld surfaces reflect intermolecular interactions in a novel visual manner, offering a hitherto unseen picture of molecular shape in a crystalline environment. The surfaces encode information about all intermolecular interactions simultaneously, but sophisticated interactive graphics are required in order to extract the information most efficiently. To overcome this we have devised a two-dimensional mapping which summarizes quantitatively the nature and type of intermolecular interaction experienced by a molecule in the bulk, and presents it in a convenient graphical format. The mapping takes advantage of the triangulation of the Hirshfeld surfaces, and plots the fraction of points on the surface as a function of the closest distances from the point to nuclei inside and outside the surface. In this manner all interaction types (for example, hydrogen bonding, close and distant van der Waals contacts, C–H⋯π interactions, π–π stacking) are readily identifiable, and it becomes a straightforward matter to classify molecular crystals by the nature of interactions, and to rapidly identify similarities and differences which can become obscured when examining crystal packing diagrams. These plots are a novel visual representation of all the intermolecular interactions simultaneously, and are unique for a given crystal structure and polymorph. Applications to a wide variety of molecular crystals and intermolecular interactions are presented, including polymorphic systems, as well as crystals where Z′ > 1. more

2,002 Citations

Journal ArticleDOI: 10.1039/B313104A
11 May 2004-CrystEngComm
Abstract: The nature and characteristics of the CH/π interaction are discussed by comparison with other weak molecular forces such as the CH/O and OH/π interaction. The CH/π interaction is a kind of hydrogen bond operating between a soft acid CH and a soft base π-system (double and triple bonds, C6 and C5 aromatic rings, heteroaromatics, convex surfaces of fullerenes and nanotubes). The consequences of CH/π hydrogen bonds in supramolecular chemistry are reviewed on grounds of recent crystallographic findings and database analyses. The topics include intramolecular interactions, crystal packing (organic and organometallic compounds), host/guest complexes (cavity-type inclusion compounds of cyclodextrins and synthetic macrocyclic hosts such as calixarenes, catenanes, rotaxanes and pseudorotaxanes), lattice-inclusion type clathrates (including liquid crystals, porphyrin derivatives, cyclopentadienyl compounds and C60 fullerenes), enantioselective clathrate formation, catalytic enantioface discriminating reactions and solid-state photoreaction. The implications of the CH/π concept for crystal engineering and drug design are evident. more

Topics: Pi interaction (65%), Crystal engineering (55%), Supramolecular chemistry (55%) more

1,190 Citations

Journal ArticleDOI: 10.1039/B409722J
11 Oct 2004-CrystEngComm
Abstract: The occurrence of interpenetration in metal–organic and inorganic networks has been investigated by a systematic analysis of the CSD and ICSD structural databases. For this purpose, a novel version of TOPOS (a program package for multipurpose crystallochemical analysis) has been employed, where the procedure of recognition of interpenetrating nets is based on the representation of a crystal structure as a finite reduced graph. In this paper we report a comprehensive list (301 Refcodes) of interpenetrating metal–organic 3D structures from CSD, that are analyzed on the basis of their topologies. Interesting trends and novel features have been observed and distinct classes of interpenetrating nets have been envisaged, depending on the relationships of the individual motifs. more

1,040 Citations

Journal ArticleDOI: 10.1039/B919819A
01 Jan 2010-CrystEngComm
Abstract: The articles published in the tenth anniversary issue of CrystEngComm are reviewed. The issue highlighted the state-of-the-art of crystal engineering and new trends and developing areas in crystal engineering. In particular, the following article emphasises developments in the areas of intermolecular interactions, notably hydrogen and halogen bonds; metal–organic frameworks or coordination polymers; polymorphism and solvates. more

Topics: Crystal engineering (58%)

639 Citations

No. of papers from the Journal in previous years

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Journal's top 5 most impactful authors

Antonio Frontera

69 papers, 1.3K citations

Antonio Bauzá

30 papers, 819 citations

Ashwini Nangia

28 papers, 876 citations

Marcia L. Scudder

27 papers, 394 citations

Jian-Fang Ma

27 papers, 1.2K citations

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