Information card for entry 7055420

Structure parameters

• Formula: C14 H9 F4 N O
• Calculated formula: C14 H9 F4 N O
• SMILES: Fc1cc(ccc1)C(=O)Nc1ccccc1C(F)(F)F
• Title of publication: Experimental and computational analysis of supramolecular motifs involving Csp2(aromatic)‒F and CF3groups in organic solids
• Authors of publication: Panini, Piyush; Gonnade, Rajesh G.; Chopra, Deepak
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 4981
• a: 8.0218 ± 0.0001 Å
• b: 39.7347 ± 0.0006 Å
• c: 7.8866 ± 0.0001 Å
• α: 90°
• β: 103.942 ± 0.001°
• γ: 90°
• Cell volume: 2439.75 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No