Information card for entry 8105708

Structure parameters

• Formula: C12 H17 N5 O S
• Calculated formula: C12 H17 N5 O S
• Title of publication: Crystal structure of (E)-5-propyl-4-((pyridin-2-ylmethylene)amino)-2,4-dihydro-3H-1,2,4-triazole-3-thione – methanol (1/1), C11H13N5S
• Authors of publication: Jia, Huijuan; Dong, Zhen; Qin, Xiaoyan; Song, Yiying; Zhou, Zhibin; Yuan, Caixia
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 403 - 405
• a: 7.272 ± 0.0014 Å
• b: 11.631 ± 0.002 Å
• c: 17.031 ± 0.003 Å
• α: 90°
• β: 95.12 ± 0.03°
• γ: 90°
• Cell volume: 1434.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No