Information card for entry 7201553

Structure parameters

• Formula: C13 H10 F N O
• Calculated formula: C13 H10 F N O
• SMILES: Fc1c(C(=O)Nc2ccccc2)cccc1
• 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: 5.4206 ± 0.0015 Å
• b: 6.258 ± 0.0017 Å
• c: 15.534 ± 0.004 Å
• α: 90°
• β: 97.454 ± 0.005°
• γ: 90°
• Cell volume: 522.5 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No