Information card for entry 2234691

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C14 H21 N3 S
• Calculated formula: C14 H21 N3 S
• SMILES: S=C1N(C(=NN1)C12CC3CC(CC(C1)C3)C2)CC
• Title of publication: 3-(Adamantan-1-yl)-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: El-Emam, Ali A.; El-Brollosy, Nasser R.; Ghabbour, Hazem A.; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1347
• a: 13.8329 ± 0.0007 Å
• b: 7.3107 ± 0.0004 Å
• c: 17.5302 ± 0.0012 Å
• α: 90°
• β: 128.157 ± 0.004°
• γ: 90°
• Cell volume: 1393.99 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0969
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes