Information card for entry 1545037

Structure parameters

• Chemical name: 4-Cyclohexyl-3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4,5-dihydro-1-<i>H</i>-1,2,4-triazole-5-thione
• Formula: C14 H21 N5 S
• Calculated formula: C14 H21 N5 S
• SMILES: S=C1N(C(=NN1)Cn1nc(cc1C)C)C1CCCCC1
• Title of publication: 4-Cyclohexyl-3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Abdel-Rahman, Hamdy M.; Hawaiz, Farouq E.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x170020
• a: 20.7954 ± 0.0006 Å
• b: 6.2107 ± 0.0002 Å
• c: 11.7871 ± 0.0003 Å
• α: 90°
• β: 90.653 ± 0.001°
• γ: 90°
• Cell volume: 1522.25 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes