Information card for entry 7055428

Structure parameters

• Formula: C14 H9 F4 N O
• Calculated formula: C14 H9 F4 N O
• SMILES: Fc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1
• 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: 28.214 ± 0.007 Å
• b: 5.186 ± 0.0012 Å
• c: 16.02 ± 0.004 Å
• α: 90°
• β: 98.7 ± 0.02°
• γ: 90°
• Cell volume: 2317 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No