Information card for entry 2235322

Structure parameters

• Chemical name: 5-(4-Methylphenyl)-1,3,4-oxadiazol-2-amine
• Formula: C9 H9 N3 O
• Calculated formula: C9 H9 N3 O
• SMILES: o1c(nnc1N)c1ccc(cc1)C
• Title of publication: 5-(4-Methylphenyl)-1,3,4-oxadiazol-2-amine
• Authors of publication: Zheng, Juan; Li, Wen-juan; Song, Manman; Xu, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1668
• a: 12.161 ± 0.002 Å
• b: 5.9374 ± 0.0003 Å
• c: 12.8282 ± 0.0015 Å
• α: 90°
• β: 108.012 ± 0.019°
• γ: 90°
• Cell volume: 880.9 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes