Information card for entry 7223282

Structure parameters

• Chemical name: 3,4-difluoro-N-phenylbenzamide
• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• SMILES: Fc1ccc(cc1F)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: 5.4385 ± 0.0001 Å
• b: 7.5939 ± 0.0002 Å
• c: 12.8178 ± 0.0003 Å
• α: 106.251 ± 0.001°
• β: 100.337 ± 0.001°
• γ: 90.203 ± 0.001°
• Cell volume: 499.16 ± 0.02 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: 0.0383
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No