Information card for entry 7201554

Structure parameters

• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• SMILES: Fc1cc(NC(=O)c2ccc(F)cc2)ccc1
• 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: 12.2353 ± 0.0016 Å
• b: 10.8787 ± 0.0014 Å
• c: 7.8648 ± 0.001 Å
• α: 90°
• β: 90.232 ± 0.002°
• γ: 90°
• Cell volume: 1046.8 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No