Information card for entry 2221939

Structure parameters

• Common name: 4-bromobenzothioamide
• Chemical name: 4-Bromothiobenzamide
• Formula: C7 H6 Br N S
• Calculated formula: C7 H6 Br N S
• SMILES: NC(=S)c1ccc(cc1)Br
• Title of publication: 4-Bromothiobenzamide
• Authors of publication: Khan, Mahmood-ul-Hassan; Hameed, Shahid; Akhtar, Tashfeen; Masuda, Jason D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1333
• a: 19.6325 ± 0.0011 Å
• b: 10.6101 ± 0.0006 Å
• c: 7.8859 ± 0.0005 Å
• α: 90°
• β: 100.078 ± 0.001°
• γ: 90°
• Cell volume: 1617.31 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes