Information card for entry 4128298

Structure parameters

• Formula: C24 H12 F6 N2 O3
• Calculated formula: C24 H12 F6 N2 O3
• SMILES: c1(c2ccccc2ccc1C(=O)C(F)(F)F)N(=Nc1c2ccccc2ccc1C(=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: 7.9032 ± 0.0008 Å
• b: 8.8144 ± 0.001 Å
• c: 14.88 ± 0.0016 Å
• α: 93.28 ± 0.002°
• β: 95.688 ± 0.002°
• γ: 90.365 ± 0.002°
• Cell volume: 1029.7 ± 0.19 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: 0.0631
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No