Information card for entry 4128297

Structure parameters

• Common name: Kavita110216b
• Formula: C20 H16 F6 N2 O7
• Calculated formula: C20 H16 F6 N2 O7
• Title of publication: Photochemistry of 2-Nitroarenes: 2-Nitrophenyl-α-trifluoromethyl Carbinols as Synthons for Fluoroorganics.
• Authors of publication: Belligund, Kavita; Mathew, Thomas; Hunt, Jonathan R.; Nirmalchandar, Archith; Haiges, Ralf; Dawlaty, Jahan; Prakash, G. K. Surya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 40
• Pages of publication: 15921 - 15931
• a: 4.766 ± 0.002 Å
• b: 9.398 ± 0.005 Å
• c: 12.71 ± 0.006 Å
• α: 104.348 ± 0.008°
• β: 97.123 ± 0.008°
• γ: 91.867 ± 0.008°
• Cell volume: 546.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No