Information card for entry 7223286

Structure parameters

• Chemical name: N-(2,3-difluorophenyl)-3,4-difluorobenzamide
• Formula: C13 H7 F4 N O
• Calculated formula: C13 H7 F4 N O
• SMILES: Fc1ccc(cc1F)C(=O)Nc1c(F)c(F)ccc1
• 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: 4.9918 ± 0.0002 Å
• b: 9.361 ± 0.0005 Å
• c: 12.0172 ± 0.0006 Å
• α: 102.372 ± 0.002°
• β: 97.44 ± 0.002°
• γ: 90.222 ± 0.002°
• Cell volume: 543.59 ± 0.05 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1133
• 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