Information card for entry 2230608

Structure parameters

• Chemical name: <i>N</i>-(4-Bromobutanoyl)-<i>N</i>'-phenylthiourea
• Formula: C11 H13 Br N2 O S
• Calculated formula: C11 H13 Br N2 O S
• SMILES: BrCCCC(=O)NC(=S)Nc1ccccc1
• Title of publication: <i>N</i>-(4-Bromobutanoyl)-<i>N</i>'-phenylthiourea
• Authors of publication: Yamin, Bohari M.; Othman, Nur Eliyanti Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1629
• a: 14.689 ± 0.003 Å
• b: 10.349 ± 0.002 Å
• c: 18.249 ± 0.004 Å
• α: 90°
• β: 111.22 ± 0.005°
• γ: 90°
• Cell volume: 2586.1 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1044
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes