Structural parameters of dimethyl sulfoxide, DMSO, at 100 K, based on a redetermination by use of highquality single-crystal X-ray data

DC FieldValueLanguage
dc.contributor.authorReuter, Hans
dc.date.accessioned2021-12-23T16:00:46Z-
dc.date.available2021-12-23T16:00:46Z-
dc.date.issued2017
dc.identifier.issn20569890
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/4572-
dc.description.abstractThe title compound, C2H6OS, is a high melting, polar and aprotic solvent widely used in organic and inorganic chemistry. It serves as a H-atom acceptor in hydrogen bonding and is used as an ambidentate ligand in coordination chemistry. The evaluation of the influence of intermolecular interactions on the internal structural parameters of the chemically bonded DMSO molecules affords precise structural data of the free molecule as a point of reference. So far, valid data have been obtained only by use of neutron powder diffraction [Ibberson (2005). Acta Cryst. C61, o571-o573]. In the present redetermination, structural data have been obtained from a single-crystal X-ray diffraction experiment at 100 K, revealing a better comparison with DMSO molecules in other crystal structures. In the solid state, the pyramidal molecule exhibits a nearly perfect C-s symmetry [including H atoms, which are eclipsed with respect to the C center dot center dot center dot C axis], with a C-S-C bond angle of 97.73 (7)degrees and an S-O bond length of 1.5040 (10) angstrom, corresponding very well with an S=O double bond, and with almost equal S-C bond lengths [mean value = 1.783 (4)angstrom] and O-S-C bond angles [mean value = 106.57 (4)degrees]. The crystal packing is influenced by CH-O interactions (2.42- 2.47 angstrom) between all three H atoms of only one methyl group with the O atoms of three neighbouring DMSO molecules. The interactions of the O atom with H atoms (or Lewis acids, or hydrogen-donor groups) of adjacent molecules in relation to the orientation of the complete DMSO molecule are described in terms of the angle omega and the distance d(norm) is the angle between the pseudo-mirror plane of the molecule and the plane defined through the S=O bond and the interacting atom, and dnorm is the distance of the interacting atom from the plane perpendicular to the S=O bond.
dc.description.sponsorshipDeutsche ForschungsgemeinschaftGerman Research Foundation (DFG); Government of Lower-Saxony; Deutsche Forschungsgemeinschaft (DFG)German Research Foundation (DFG); Open Access Publishing Fund of Osnabruck University; We thank the Deutsche Forschungsgemeinschaft and the Government of Lower-Saxony for funding the diffractometer and acknowledge support by Deutsche Forschungsgemeinschaft (DFG) and Open Access Publishing Fund of Osnabruck University.
dc.language.isoen
dc.publisherINT UNION CRYSTALLOGRAPHY
dc.relation.ispartofACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
dc.subjectCOMPLEXES
dc.subjectcrystal packing
dc.subjectcrystal structure
dc.subjectCrystallography
dc.subjectDIFFRACTION
dc.subjectdimethyl sulfoxide
dc.subjectgeometric parameters
dc.subjectvan der Waals interaction
dc.titleStructural parameters of dimethyl sulfoxide, DMSO, at 100 K, based on a redetermination by use of highquality single-crystal X-ray data
dc.typejournal article
dc.identifier.doi10.1107/S2056989017012464
dc.identifier.isiISI:000412026700002
dc.description.volume73
dc.description.issue10
dc.description.startpage1405+
dc.publisher.place2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
dcterms.isPartOf.abbreviationActa Crystallogr. Sect. E.-Crystallogr. Commun.
dcterms.oaStatusGreen Published, gold
crisitem.author.deptInstitut für Chemie neuer Materialien-
crisitem.author.deptidinstitute11-
crisitem.author.parentorgFB 05 - Biologie/Chemie-
crisitem.author.grandparentorgUniversität Osnabrück-
crisitem.author.netidReHa636-
Show simple item record

Page view(s)

1
Last Week
0
Last month
0
checked on Apr 19, 2024

Google ScholarTM

Check

Altmetric