Information card for entry 7201551

Structure parameters

• Formula: C13 H10 F N O
• Calculated formula: C13 H10 F N O
• SMILES: Fc1cc(NC(=O)c2ccccc2)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: 8.069 ± 0.002 Å
• b: 5.3914 ± 0.0014 Å
• c: 23.238 ± 0.006 Å
• α: 90°
• β: 90.169 ± 0.004°
• γ: 90°
• Cell volume: 1010.9 ± 0.4 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: 0.0648
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No