Information card for entry 2242984

Structure parameters

• Chemical name: <i>N</i>-(2-Chlorophenylcarbamothioyl)-4-fluorobenzamide
• Formula: C14 H10 Cl F N2 O S
• Calculated formula: C14 H10 Cl F N2 O S
• SMILES: S=C(NC(=O)c1ccc(F)cc1)Nc1ccccc1Cl
• 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: 8.0785 ± 0.0002 Å
• b: 12.423 ± 0.0003 Å
• c: 13.0772 ± 0.0003 Å
• α: 90°
• β: 90.551 ± 0.001°
• γ: 90°
• Cell volume: 1312.36 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes