Crystallography Open Database

Information card for entry 8106863

Preview

Coordinates	8106863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Cl N O2 S3
Calculated formula	C12 H12 Cl N O2 S3
SMILES	Clc1ccc(/C=C/2SC(=S)NC2=O)cc1.S(=O)(C)C
Title of publication	Crystal structure of (Z)-5-(4-chlorobenzylidene)-2-thioxothiazolidin-4-one —dimethylsulfoxide (1:1), C12H12ClNO2S3
Authors of publication	Barakat, Assem; Ghabbour, Hazem A.; Al-Majid, Abdullah Mohammed; Said, Mohamed M.; El Tamany, El Sayed H.; Fun, Hoong-Kun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	319 - 320
a	4.4065 ± 0.0007 Å
b	12.326 ± 0.002 Å
c	13.399 ± 0.002 Å
α	91.807 ± 0.006°
β	96.032 ± 0.006°
γ	96.667 ± 0.006°
Cell volume	718.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
281698 (current)	2023-03-07	cif/ Adding structures of 8106863 via cif-deposit CGI script.	8106863.cif