Information card for entry 2221709

Structure parameters

• Chemical name: 5-(2-Methylphenyl)-1,3,4-thiadiazol-2-amine
• Formula: C9 H9 N3 S
• Calculated formula: C9 H9 N3 S
• SMILES: Nc1nnc(s1)c1ccccc1C
• Title of publication: 5-(2-Methylphenyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Wang, Yao; Kong, Xiang-Jun; Wan, Rong; Han, Feng; Wang, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o961
• a: 10.792 ± 0.002 Å
• b: 7.34 ± 0.0015 Å
• c: 11.831 ± 0.002 Å
• α: 90°
• β: 96.15 ± 0.03°
• γ: 90°
• Cell volume: 931.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes