Crystallography Open Database

Information card for entry 8107052

Preview

Coordinates	8107052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 Cl N4 S2
Calculated formula	C13 H7 Cl N4 S2
SMILES	Clc1ccc(cc1)C1Sc2n(N=1)c(nn2)c1sccc1
Title of publication	Crystal structure of 6-(4-chlorophenyl)-3-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazole, C13H7ClN4S2
Authors of publication	Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; AlRabiah, Haitham; Al-Wahaibi, Lamya H.; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	931 - 932
a	10.2342 ± 0.0009 Å
b	11.9953 ± 0.001 Å
c	12.098 ± 0.0009 Å
α	90°
β	116.283 ± 0.006°
γ	90°
Cell volume	1331.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0878
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
282461 (current)	2023-04-06	cif/ Adding structures of 8107052 via cif-deposit CGI script.	8107052.cif