Crystallography Open Database

Information card for entry 7241090

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Structure parameters

Formula	C6 H10 Br N3 O S
Calculated formula	C6 H10 Br N3 O S
SMILES	[Br-].S1CC(O)Cn2nc[n+](C)c12
Title of publication	2-Mercaptoimidazolium halides: structural diversity, stability and spontaneous racemisation
Authors of publication	Braun, Doris Elfriede; Lampl, Martin; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Hummel, Michael; Griesser, Ulrich J.
Journal of publication	CrystEngComm
Year of publication	2020
a	15.1584 ± 0.0006 Å
b	6.9422 ± 0.0003 Å
c	8.7807 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	924.02 ± 0.07 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241090.cif
255570	2020-08-22	cif/ Adding structures of 7241088, 7241089, 7241090, 7241091, 7241092 via cif-deposit CGI script.	7241090.cif