Crystallography Open Database

Information card for entry 2242302

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Structure parameters

Chemical name	Dimethyl sulfoxide
Formula	C2 H6 O S
Calculated formula	C2 H6 O S
SMILES	S(=O)(C)C
Title of publication	Structural parameters of dimethyl sulfoxide, DMSO, at 100K, based on a redetermination by use of high-quality single-crystal X-ray data
Authors of publication	Reuter, Hans
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	10
Pages of publication	1405 - 1408
a	5.2243 ± 0.0003 Å
b	6.7414 ± 0.0004 Å
c	11.2772 ± 0.0006 Å
α	90°
β	94.82 ± 0.002°
γ	90°
Cell volume	395.77 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
200204 (current)	2017-09-06	cif/ hkl/ Adding structures of 2242302 via cif-deposit CGI script.	2242302.cif 2242302.hkl