Crystallography Open Database

Information card for entry 8106521

Preview

Coordinates	8106521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 Cl N5 S
Calculated formula	C23 H16 Cl N5 S
SMILES	c1(ccccc1)Nc1nnc(c2cc(c3ccc(cc3)Cl)n(c3ccccc3)n2)s1
Title of publication	Crystal structure of 5-(5-(4-chlorophenyl)-1-phenyl-1H-pyrazol-3-yl)-N-phenyl-1,3,4-thiadiazol-2-amine, C23H16ClN5S
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	2
Pages of publication	317 - 319
a	19.8348 ± 0.0009 Å
b	8.8376 ± 0.0003 Å
c	23.8486 ± 0.001 Å
α	90°
β	97.646 ± 0.004°
γ	90°
Cell volume	4143.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0841
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
280494 (current)	2023-01-21	cif/ Adding structures of 8106521 via cif-deposit CGI script.	8106521.cif