Information card for entry 2232686

Structure parameters

• Chemical name: 6-Bromo-2-methylsulfanyl-1,3-benzothiazole
• Formula: C8 H6 Br N S2
• Calculated formula: C8 H6 Br N S2
• SMILES: c1(cc2c(cc1)nc(s2)SC)Br
• Title of publication: 6-Bromo-2-methylsulfanyl-1,3-benzothiazole
• Authors of publication: Dobrowolski, Michał A.; Struga, Marta; Szulczyk, Daniel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3446 - o3447
• a: 9.7843 ± 0.0004 Å
• b: 3.9514 ± 0.0002 Å
• c: 11.6076 ± 0.0005 Å
• α: 90°
• β: 96.353 ± 0.004°
• γ: 90°
• Cell volume: 446.01 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0195
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes