Information card for entry 7201557

Structure parameters

• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• SMILES: N(C(=O)c1ccc(F)cc1)c1ccc(F)cc1
• Title of publication: Evaluation of the interchangeability of C‒H and C‒F groups: insights from crystal packing in a series of isomeric fluorinated benzanilides
• Authors of publication: Chopra, Deepak; Guru Row, T. N.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 54
• a: 5.46 ± 0.002 Å
• b: 7.693 ± 0.003 Å
• c: 13.038 ± 0.005 Å
• α: 106.758 ± 0.006°
• β: 100.371 ± 0.006°
• γ: 90.016 ± 0.006°
• Cell volume: 515 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No