Information card for entry 4111598

Structure parameters

• Formula: C17 H7 Al B Cl3 F10 N2 O
• Calculated formula: C17 H7 Al B Cl3 F10 N2 O
• SMILES: CC1=[N+](c2c(c(c(c(c2F)F)F)F)F)B(N(C(=C1)C)c1c(c(c(c(c1F)F)F)F)F)O[Al](Cl)(Cl)Cl
• Title of publication: Synthesis and Characterization of a Coordinated Oxoborane: Lewis Acid Stabilization of a Boron-Oxygen Double Bond
• Authors of publication: Dragoslav Vidovic; Jennifer A. Moore; Jamie N. Jones; Alan H. Cowley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4566 - 4567
• a: 11.11 ± 0.005 Å
• b: 13.318 ± 0.005 Å
• c: 15.211 ± 0.005 Å
• α: 90 ± 0.005°
• β: 104.744 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2176.6 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No