Information card for entry 1548679

Structure parameters

• Chemical name: 1-(2-Bromo-4-methylphenyl)-3,3-dimethylthiourea
• Formula: C10 H13 Br N2 S
• Calculated formula: C10 H13 Br N2 S
• SMILES: Brc1c(NC(=S)N(C)C)ccc(c1)C
• Title of publication: 1-(2-Bromo-4-methylphenyl)-3,3-dimethylthiourea
• Authors of publication: El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180045
• a: 12.2617 ± 0.0007 Å
• b: 8.0222 ± 0.0004 Å
• c: 12.7397 ± 0.0007 Å
• α: 90°
• β: 112.38 ± 0.006°
• γ: 90°
• Cell volume: 1158.76 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes