Crystallography Open Database

Information card for entry 8107051

Preview

Coordinates	8107051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 F2 N6 S
Calculated formula	C31 H36 F2 N6 S
SMILES	S=C1N(/N=C/c2c(F)cccc2F)C(=NN1CN1CCN(CC1)Cc1ccccc1)C12CC3CC(C1)CC(C3)C2
Title of publication	Crystal structure of 3-(adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[(E)-(2,6-difluorobenzylidene)amino]-1H-1,2,4-triazole-5(4H)-thione, C31H36F2N6S
Authors of publication	Al-Alshaikh, Monirah A.; Ghabbour, Hazem A.; Abuelizz, Hatem A.; Alruqi, Obaid S.; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	927 - 929
a	14.7561 ± 0.0008 Å
b	24.6766 ± 0.0013 Å
c	7.7811 ± 0.0004 Å
α	90°
β	95.888 ± 0.002°
γ	90°
Cell volume	2818.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0921
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
282460 (current)	2023-04-06	cif/ Adding structures of 8107051 via cif-deposit CGI script.	8107051.cif