Information card for entry 2220693

Structure parameters

• Chemical name: 4-Bromo-<i>N</i>-(diethylcarbamothioyl)benzamide
• Formula: C12 H15 Br N2 O S
• Calculated formula: C12 H15 Br N2 O S
• SMILES: Brc1ccc(C(=O)NC(=S)N(CC)CC)cc1
• Title of publication: 4-Bromo-<i>N</i>-(diethylcarbamothioyl)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: 2
• Pages of publication: o427 - o428
• a: 6.9955 ± 0.0009 Å
• b: 18.68 ± 0.002 Å
• c: 10.0816 ± 0.0013 Å
• α: 90°
• β: 95.361 ± 0.003°
• γ: 90°
• Cell volume: 1311.7 ± 0.3 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: 0.0309
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes