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Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software

DOI: 10.1186/s13065-015-0105-4 DOI Help

Authors: Pascal Parois (University of Oxford) , Richard Cooper , Amber Thompson (University of Oxford)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chemistry Central Journal , VOL 9 (30)

State: Published (Approved)
Published: December 2015
Diamond Proposal Number(s): 9981

Open Access Open Access

Abstract: The size and complexity of molecules being studied by single crystal diffraction is growing year by year, resulting in an increase in the difficulties encountered during structure determination. From the crystallisation itself and sample handling, to structure solution and refinement, specific problems due to larger molecules are discussed.

Journal Keywords: Crystals software; Large molecule crystal structures; Least-squares refinement

Subject Areas: Chemistry, Information and Communication Technology

Instruments: I19-Small Molecule Single Crystal Diffraction

Added On: 09/03/2016 11:50


Discipline Tags:

Computing & software technologies Information & Communication Technologies Chemistry

Technical Tags:

Diffraction Single Crystal X-ray Diffraction (SXRD)