Information card for entry 7055423

Structure parameters

• Formula: C14 H9 F4 N O
• Calculated formula: C14 H9 F4 N O
• SMILES: c1(ccc(cc1)F)C(=O)Nc1ccc(cc1)C(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: 12.9475 ± 0.0016 Å
• b: 9.5928 ± 0.0011 Å
• c: 10.0791 ± 0.0012 Å
• α: 90°
• β: 106.428 ± 0.007°
• γ: 90°
• Cell volume: 1200.7 ± 0.3 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: 0.0773
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No