Information card for entry 2203578

Structure parameters

• Chemical name: 5-Phenyl-1,3,4-thiadiazol-2-amine
• Formula: C8 H7 N3 S
• Calculated formula: C8 H7 N3 S
• SMILES: s1c(N)nnc1c1ccccc1
• Title of publication: 2-Amino-5-phenyl-1,3,4-thiadiazole at 110K
• Authors of publication: Sema Öztürk; Mehmet Akkurt; Ahmet Cansız; Metin Koparır; Mehmet Şekerci; Frank W. Heinemann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o820 - o821
• a: 10.604 ± 0.005 Å
• b: 7.922 ± 0.005 Å
• c: 11.116 ± 0.005 Å
• α: 90°
• β: 117.965 ± 0.005°
• γ: 90°
• Cell volume: 824.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0556
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No