Accurate crystal structures and chemical properties from NoSpherA2
Florian Kleemiss, Oleg V. Dolomanov, Michael Bodensteiner, Norbert Peyerimhoff, Laura Midgley, Luc J. Bourhis, Alessandro Genoni, Lorraine A. Malaspina, Dylan Jayatilaka, John L. Spencer, Fraser White, Bernhard Grundkötter-Stock, Simon Steinhauer, Dieter Lentz, Horst Puschmann, Simon Grabowsky
Abstract
(Non-Spherical Atoms in Olex2). We explain the theoretical background of this technique and demonstrate the far-reaching effects that the improved structure quality that is now routinely available can have on the interpretation of chemical problems exemplified by five selected examples.
Topics & Concepts
SoftwareCrystal structureComputer scienceDiffractionKey (lock)Data structureCrystal structure predictionCrystallographyAlgorithmChemistryPhysicsProgramming languageOpticsComputer securityCrystallography and molecular interactionsX-ray Diffraction in CrystallographyEnzyme Structure and Function