Information card for entry 4114223

Structure parameters

• Formula: C18 H31 B Cl2 F4 N2 O2
• Calculated formula: C18 H31 B Cl2 F4 N2 O2
• SMILES: O(c1c(=[NH+]CC(C)(C)C)cc(NCC(C)(C)C)c(=O)c1)C.[B](F)(F)(F)[F-].ClCCl
• Title of publication: A 6π + 6π Potentially Antiaromatic Zwitterion Preferred to a Quinoidal Structure: Its Reactivity Toward Organic and Inorganic Reagents
• Authors of publication: Pierre Braunstein; Olivier Siri; Jean-philippe Taquet; Marie-Madeleine Rohmer; Marc Bénard; Richard Welter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12246 - 12256
• a: 32.358 ± 0.002 Å
• b: 13.502 ± 0.002 Å
• c: 24.127 ± 0.002 Å
• α: 90 ± 0.01°
• β: 116.35 ± 0.05°
• γ: 90 ± 0.01°
• Cell volume: 9446 ± 4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.3036
• Residual factor for significantly intense reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No