Information card for entry 7223281

Structure parameters

• Chemical name: 2,6-difluoro-N-phenylbenzamide
• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• SMILES: Fc1c(c(F)ccc1)C(=O)Nc1ccccc1
• 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: 9.914 ± 0.004 Å
• b: 21.812 ± 0.009 Å
• c: 4.923 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1064.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No