Information card for entry 2013441

Structure parameters

• Chemical name: 2-methyl-4(4-bromophenyl)-thiazole
• Formula: C10 H8 Br N S
• Calculated formula: C10 H8 Br N S
• SMILES: Brc1ccc(c2nc(sc2)C)cc1
• Title of publication: 4-(4-Bromophenyl)-2-methyl-1,3-thiazole
• Authors of publication: Rodríguez de Barbarín, Cecilia; Bernès, Sylvain; Sánchez-Viesca, Francisco; Berros, Martha
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o360 - o362
• a: 5.7339 ± 0.0007 Å
• b: 14.8229 ± 0.0015 Å
• c: 23.469 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1994.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1583
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes