Information card for entry 2221578

Structure parameters

• Chemical name: 5-(4-Phenoxyphenyl)-1,3,4-thiadiazol-2-amine
• Formula: C14 H11 N3 O S
• Calculated formula: C14 H11 N3 O S
• SMILES: s1c(nnc1N)c1ccc(Oc2ccccc2)cc1
• Title of publication: 5-(4-Phenoxyphenyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Wan, Rong; Wang, Yao; Han, Feng; Wang, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1044
• a: 13.409 ± 0.003 Å
• b: 10.582 ± 0.002 Å
• c: 9.571 ± 0.0019 Å
• α: 90°
• β: 108.58 ± 0.03°
• γ: 90°
• Cell volume: 1287.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes