Crystallography Open Database

Information card for entry 8104850

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Coordinates	8104850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 Br2 F N3 S
Calculated formula	C24 H16 Br2 F N3 S
SMILES	c1(ccc(cc1)c1csc(n1)N1C(CC(c2ccc(cc2)Br)=N1)c1ccc(cc1)F)Br
Title of publication	The crystal structure of 4-(4-bromophenyl)-2-(3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole, C24H16Br2FN3S
Authors of publication	Baashen, Mohammed A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	425 - 427
a	14.9517 ± 0.0009 Å
b	5.4857 ± 0.0003 Å
c	27.9582 ± 0.0017 Å
α	90°
β	102.434 ± 0.006°
γ	90°
Cell volume	2239.4 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
273964 (current)	2022-03-25	cif/ Adding structures of 8104850 via cif-deposit CGI script.	8104850.cif