Information card for entry 8106422

Structure parameters

• Formula: C9 H11 Br N2 S
• Calculated formula: C9 H11 Br N2 S
• Title of publication: Crystal structure of 3-(2-bromophenyl)-1,1-dimethylthiourea, C9H11BrN2S
• Authors of publication: El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Hayal Alotaibi, Mohammad; Kariuki, Benson M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 31 - 32
• a: 7.5187 ± 0.0003 Å
• b: 8.0634 ± 0.0003 Å
• c: 17.532 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1062.9 ± 0.07 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: 0.023
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No