Information card for entry 2108304

Structure parameters

• Formula: C14 H9 Cl F3 N O
• Calculated formula: C14 H9 Cl F3 N O
• SMILES: Clc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
• Title of publication: Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides
• Authors of publication: Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 7.7658 ± 0.0006 Å
• b: 19.1333 ± 0.0013 Å
• c: 8.8369 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.03 ± 0.15 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes