Information card for entry 7054143

Structure parameters

• Formula: C5 H4 B F3 N2 O3
• Calculated formula: C5 H4 B F3 N2 O3
• SMILES: [O](=n1ccc(N(=O)=O)cc1)[B](F)(F)F
• 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: 11.996 ± 0.003 Å
• b: 6.0475 ± 0.0013 Å
• c: 11.156 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 809.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No