Information card for entry 8105176

Structure parameters

• Chemical name: 2-((4-phenyl-5-(pyridin-4-yl)-4<i>H</i>-1,2,4-triazol-3-yl)thio)acetonitrile
• Formula: C15 H11 N5 S
• Calculated formula: C15 H11 N5 S
• SMILES: S(CC#N)c1nnc(n1c1ccccc1)c1ccncc1
• Title of publication: Crystal structure of 2-((4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetonitrile, C15H11N5S
• Authors of publication: Sun, Guo-Xiang; Min, Li-Jing; Han, Liang; Liu, Xing-Hai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 2
• Pages of publication: 199 - 200
• a: 9.7864 ± 0.0002 Å
• b: 15.5709 ± 0.0003 Å
• c: 18.7774 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861.36 ± 0.1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No