Information card for entry 7223291

Structure parameters

• Chemical name: N-(3,4-difluorophenyl)benzamide
• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• SMILES: Fc1ccc(NC(=O)c2ccccc2)cc1F
• Title of publication: Crystal structure landscape of conformationally flexible organo-fluorine compounds
• Authors of publication: Mondal, Pradip Kumar; Chopra, Deepak
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 48
• a: 5.4838 ± 0.0002 Å
• b: 7.7928 ± 0.0004 Å
• c: 12.6887 ± 0.0006 Å
• α: 106.682 ± 0.002°
• β: 98.87 ± 0.001°
• γ: 90.157 ± 0.002°
• Cell volume: 512.57 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No