Information card for entry 2221576

Structure parameters

• Chemical name: 5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
• Formula: C9 H9 N3 S
• Calculated formula: C9 H9 N3 S
• SMILES: s1c(nnc1N)c1ccc(C)cc1
• Title of publication: 5-(4-Methylphenyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Guan, Jian-Ning; Wan, Rong; Wang, Yao; Han, Feng; Xu, Cheng-Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o976
• a: 12.284 ± 0.003 Å
• b: 7.373 ± 0.0015 Å
• c: 11.263 ± 0.002 Å
• α: 90°
• β: 109.09 ± 0.03°
• γ: 90°
• Cell volume: 964 ± 0.4 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: 0.0865
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes