Crystallography Open Database

Information card for entry 8107134

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Coordinates	8107134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl2 N4 O2 S
Calculated formula	C18 H16 Cl2 N4 O2 S
Title of publication	Crystal structure of 5-(2-chloro-5-nitrophenyl)-3-(4-chlorophenyl)-N-ethyl-4,5-dihydro-1H-pyrazole-1-carbothioamide, C18H16Cl2N4O2S
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alamri, Mesfer; Al-Omar, Mohamed A.; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1169 - 1170
a	9.195 ± 0.0005 Å
b	23.975 ± 0.0013 Å
c	9.5514 ± 0.0005 Å
α	90°
β	111.136 ± 0.002°
γ	90°
Cell volume	1963.96 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0735
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
283607 (current)	2023-05-09	cif/ Adding structures of 8107134 via cif-deposit CGI script.	8107134.cif