Information card for entry 2240401

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-(4-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C18 H20 Cl N3 S
• Calculated formula: C18 H20 Cl N3 S
• SMILES: S=C1N(c2ccc(Cl)cc2)C(=NN1)C12CC3CC(CC(C1)C3)C2
• Title of publication: Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Al-Wabli, Reem I.; El-Emam, Ali A.; Alroqi, Obaid S.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o115 - o116
• a: 23.1302 ± 0.0005 Å
• b: 23.1302 ± 0.0005 Å
• c: 6.41 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3429.39 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes