Information card for entry 2242985

Structure parameters

• Chemical name: <i>N</i>-(4-Bromophenylcarbamothioyl)-4-fluorobenzamide
• Formula: C14 H10 Br F N2 O S
• Calculated formula: C14 H10 Br F N2 O S
• SMILES: Brc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of <i>N</i>-(2-chlorophenylcarbamothioyl)-4-fluorobenzamide and <i>N</i>-(4-bromophenylcarbamothioyl)-4-fluorobenzamide
• Authors of publication: Akhter, Sidra; Choudhary, Muhammad Iqbal; Siddiqui, Hina; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 1026 - 1029
• a: 3.8733 ± 0.0002 Å
• b: 13.0776 ± 0.0005 Å
• c: 13.2628 ± 0.0006 Å
• α: 98.817 ± 0.001°
• β: 94.714 ± 0.001°
• γ: 94.727 ± 0.001°
• Cell volume: 658.54 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes