Crystallography Open Database

Information card for entry 8107102

Preview

Coordinates	8107102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Br F N3 S
Calculated formula	C16 H13 Br F N3 S
SMILES	Brc1ccc(cc1)C1=NN(C(C1)c1ccc(F)cc1)C(=S)N
Title of publication	Crystal structure of 3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide, C16H13BrFN3S
Authors of publication	Ghabbour, Hazem A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Mohammad Asmari, Majid; El-Hiti, Gamal A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1073 - 1074
a	14.6734 ± 0.0006 Å
b	11.1226 ± 0.0005 Å
c	9.4184 ± 0.0004 Å
α	90°
β	102.524 ± 0.002°
γ	90°
Cell volume	1500.57 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0795
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
282770 (current)	2023-04-20	cif/ Adding structures of 8107102 via cif-deposit CGI script.	8107102.cif