Information card for entry 2108315

Structure parameters

• Formula: C14 H9 Br F3 N O
• Calculated formula: C14 H9 Br F3 N O
• SMILES: Brc1ccc(NC(=O)c2ccc(cc2)C(F)(F)F)cc1
• 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: 16.9434 ± 0.0005 Å
• b: 5.2417 ± 0.0001 Å
• c: 29.141 ± 0.0008 Å
• α: 90°
• β: 94.775 ± 0.002°
• γ: 90°
• Cell volume: 2579.09 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes