Information card for entry 2201081

Structure parameters

• Common name: 5-Phenyl-1,2,4-Triazolo[3,4-b]benzothiazole
• Chemical name: 5-Phenyl-1,2,4-triazolo[3,4-b]benzothiazole
• Formula: C14 H9 N3 S
• Calculated formula: C14 H9 N3 S
• SMILES: s1c2ccccc2n2c1nnc2c1ccccc1
• Title of publication: 5-Phenyl-1,2,4-triazolo[3,4-<i>b</i>]benzothiazole
• Authors of publication: A. Abdul Ajees; S. Karthikeyan; G. Jayanthi; V. T. Ramakrishnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o380 - o381
• a: 8.702 ± 0.001 Å
• b: 15 ± 0.002 Å
• c: 9.799 ± 0.001 Å
• α: 90°
• β: 113.7 ± 0.01°
• γ: 90°
• Cell volume: 1171.2 ± 0.3 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: 0.048
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes