Information card for entry 2239710

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-benzyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C19 H23 N3 S
• Calculated formula: C19 H23 N3 S
• SMILES: S=C1N(Cc2ccccc2)C(=NN1)C12CC3CC(CC(C1)C3)C2
• Title of publication: 3-(Adamantan-1-yl)-4-benzyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o766 - o767
• a: 7.6407 ± 0.0004 Å
• b: 10.515 ± 0.0005 Å
• c: 12.3434 ± 0.0005 Å
• α: 67.1806 ± 0.0013°
• β: 72.9688 ± 0.0013°
• γ: 70.0695 ± 0.0014°
• Cell volume: 844.42 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes