Information card for entry 7223285

Structure parameters

• Chemical name: N-(2,3-difluorophenyl)-2,4-difluorobenzamide
• Formula: C13 H7 F4 N O
• Calculated formula: C13 H7 F4 N O
• SMILES: Fc1c(ccc(F)c1)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: 9.456 ± 0.003 Å
• b: 4.7786 ± 0.0016 Å
• c: 24.253 ± 0.008 Å
• α: 90°
• β: 95.145 ± 0.004°
• γ: 90°
• Cell volume: 1091.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No