Information card for entry 7055426

Structure parameters

• Formula: C14 H9 F4 N O
• Calculated formula: C14 H9 F4 N O
• SMILES: Fc1c(NC(=O)c2cc(ccc2)C(F)(F)F)cccc1
• 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: 4.8913 ± 0.0003 Å
• b: 25.8497 ± 0.0015 Å
• c: 9.6013 ± 0.0007 Å
• α: 90°
• β: 90.165 ± 0.007°
• γ: 90°
• Cell volume: 1213.97 ± 0.14 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: 0.0473
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No