Crystallography Open Database

Information card for entry 7241091

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Structure parameters

Formula	C5 H9 Br N4 O S
Calculated formula	C5 H9 Br N4 O S
SMILES	[Br-].S1c2n(C)nn[n+]2CC(O)C1
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	5.8057 ± 0.0003 Å
b	19.4234 ± 0.0011 Å
c	8.3009 ± 0.0005 Å
α	90°
β	102.153 ± 0.005°
γ	90°
Cell volume	915.08 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0394
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	7241091.cif
255570	2020-08-22	cif/ Adding structures of 7241088, 7241089, 7241090, 7241091, 7241092 via cif-deposit CGI script.	7241091.cif