Information card for entry 4128299

Structure parameters

• Formula: C16 H8 F6 N2 O3
• Calculated formula: C16 H8 F6 N2 O3
• SMILES: c1(c(cccc1)C(=O)C(F)(F)F)N(=Nc1c(cccc1)C(=O)C(F)(F)F)=O
• 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: 16.3899 ± 0.0014 Å
• b: 8.4422 ± 0.0008 Å
• c: 21.6823 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3000.1 ± 0.5 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: 0.0469
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No