Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction1. Issue 38 (14th October 2015)

• Record Type: Journal Article
• Authors: George, Janine; Wang, Ai; Deringer, Volker L.; Wang, Ruimin; Dronskowski, Richard; Englert, Ulli
• Is Part Of: CrystEngComm. Volume 17:Issue 38(2015)
• Page Start: 7414
• Page End: 7422
• Publication Date: 2015-10-14
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c5ce01219h
• Languages: English
• ISSNs: 1466-8033

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj2xvm5n29" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />How reliably can anisotropic displacement parameters be derived from theory? Experiments and computations on pentachloropyridine shed new light on this question.</p> </abstract>