Crystallography Open Database

Information card for entry 8106969

Preview

Coordinates	8106969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 F N4 S
Calculated formula	C15 H9 F N4 S
SMILES	s1c2n(nc1c1ccccc1F)c(nn2)c1ccccc1
Title of publication	Crystal structure of 6-(2-fluorophenyl)-3-phenyl-[1,2,4]-triazolo[3,4-b][1,3,4]thiadiazole, C15H9FN4S
Authors of publication	Al-Alshaikh, Monirah A.; Ghabbour, Hazem A.; Abdelbaky, Mohammed S. M.; García-Granda, Santiago; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	661 - 663
a	18.9361 ± 0.0002 Å
b	11.5248 ± 0.0001 Å
c	6.0142 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1312.51 ± 0.03 Å³
Cell temperature	100 ± 0.14 K
Ambient diffraction temperature	100 ± 0.14 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282020 (current)	2023-03-23	cif/ Adding structures of 8106969 via cif-deposit CGI script.	8106969.cif