Information card for entry 8104708

Structure parameters

• Chemical name: 4-(6-acetyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzonitrile
• Formula: C14 H12 N6 O
• Calculated formula: C14 H12 N6 O
• Title of publication: The crystal structure of 4-(6-acetyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzonitrile, C14H12N6O
• Authors of publication: Wang, Wenxiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 4
• Pages of publication: 777 - 778
• a: 17.827 ± 0.004 Å
• b: 11.021 ± 0.002 Å
• c: 7.0936 ± 0.0014 Å
• α: 90°
• β: 100.59 ± 0.03°
• γ: 90°
• Cell volume: 1370 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1143
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No