Information card for entry 7054140

Structure parameters

• Formula: C9 H6 B F3 N2 O3
• Calculated formula: C9 H6 B F3 N2 O3
• SMILES: n1(=[O][B](F)(F)F)ccc(N(=O)=O)c2ccccc12
• Title of publication: Lewis acid effects on donor‒acceptor associations and redox reactions: ternary complexes of heteroaromatic N-oxides with boron trifluoride and organic donors
• Authors of publication: Nizhnik, Yakov P.; Lu, Jianjiang; Rosokha, Sergiy V.; Kochi, Jay K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2317
• a: 5.4823 ± 0.0009 Å
• b: 12.217 ± 0.002 Å
• c: 15.168 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1015.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No