Information card for entry 2213637

Structure parameters

• Common name: 1-(3-Bromophenyl)-3-pivaloylthiourea
• Chemical name: 1-(3-Bromophenyl)-3-pivaloylthiourea
• Formula: C12 H15 Br N2 O S
• Calculated formula: C12 H15 Br N2 O S
• SMILES: S=C(NC(=O)C(C)(C)C)Nc1cccc(c1)Br
• Title of publication: 1-(3-Bromophenyl)-3-pivaloylthiourea
• Authors of publication: Sultana, Sarwat; Khawar Rauf, M.; Ebihara, Masahiro; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2602 - o2602
• a: 6.188 ± 0.004 Å
• b: 10.25 ± 0.007 Å
• c: 21.268 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1349 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes