Information card for entry 7055417

Structure parameters

• Formula: C14 H9 F4 N O
• Calculated formula: C14 H9 F4 N O
• 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: 12.6922 ± 0.0003 Å
• b: 8.9547 ± 0.0002 Å
• c: 21.1831 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2407.56 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No