Information card for entry 2231905

Structure parameters

• Chemical name: 7-Chloro-3-phenylbenzo[4,5]thiazolo[2,3-<i>c</i>][1,2,4]triazole
• Formula: C14 H8 Cl N3 S
• Calculated formula: C14 H8 Cl N3 S
• SMILES: s1c2n(c(nn2)c2ccccc2)c2ccc(Cl)cc12
• Title of publication: 7-Chloro-3-phenylbenzo[4,5]thiazolo[2,3-<i>c</i>][1,2,4]triazole
• Authors of publication: Fun, Hoong-Kun; Asik, Safra Izuani Jama; Himaja, M.; Munirajasekhar, D.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2810
• a: 16.9941 ± 0.0013 Å
• b: 5.8895 ± 0.0005 Å
• c: 12.093 ± 0.0009 Å
• α: 90°
• β: 91.77 ± 0.001°
• γ: 90°
• Cell volume: 1209.77 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes