Information card for entry 7055418

Structure parameters

• Formula: C14 H10 F4 N O1.5
• Calculated formula: C14 H10 F4 N O1.5
• 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: 7.3568 ± 0.0017 Å
• b: 27.672 ± 0.006 Å
• c: 12.434 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2531.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No