Information card for entry 2231454

Structure parameters

• Chemical name: 2-[(3-Propylsulfanyl-5-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-4- yl)iminomethyl]phenol
• Formula: C19 H20 N4 O S
• Calculated formula: C19 H20 N4 O S
• SMILES: S(CCC)c1nnc(n1N=Cc1ccccc1O)c1ccc(cc1)C
• Title of publication: 2-[(3-Propylsulfanyl-5-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-4-yl)iminomethyl]phenol
• Authors of publication: Wang, Wei; Liu, Qing-lei; Xu, Chao; Wu, Wen-peng; Gao, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2236
• a: 22.682 ± 0.002 Å
• b: 18.1736 ± 0.0015 Å
• c: 9.1557 ± 0.0008 Å
• α: 90°
• β: 109.678 ± 0.007°
• γ: 90°
• Cell volume: 3553.7 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes