Information card for entry 8107051

Structure parameters

• Formula: C31 H36 F2 N6 S
• Calculated formula: C31 H36 F2 N6 S
• 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 ų
• 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 Fobs: No