Information card for entry 2220963

Structure parameters

• Chemical name: 4-Bromo-<i>N</i>-(di-<i>n</i>-propylcarbamothioyl)benzamide
• Formula: C14 H19 Br N2 O S
• Calculated formula: C14 H19 Br N2 O S
• SMILES: CCCN(C(=S)NC(=O)c1ccc(cc1)Br)CCC
• Title of publication: 4-Bromo-<i>N</i>-(di-<i>n</i>-propylcarbamothioyl)benzamide
• Authors of publication: Binzet, Gün; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o452 - o453
• a: 21.104 ± 0.003 Å
• b: 9.694 ± 0.0012 Å
• c: 16.208 ± 0.002 Å
• α: 90°
• β: 108.956 ± 0.003°
• γ: 90°
• Cell volume: 3136 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes