Information card for entry 7054142

Structure parameters

• Formula: C22 H16 B Cl2 F3 N2 O3
• Calculated formula: C22 H16 B Cl2 F3 N2 O3
• SMILES: [O](=n1ccc(N(=O)=O)cc1)[B](F)(F)F.c12cccc3ccc4cccc(cc1)c4c23.ClCCl
• 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: 7.0332 ± 0.0014 Å
• b: 10.3535 ± 0.0019 Å
• c: 29.588 ± 0.006 Å
• α: 90°
• β: 91.623 ± 0.005°
• γ: 90°
• Cell volume: 2153.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1556
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No