Information card for entry 4111596

Structure parameters

• Formula: C17 H7 Al Cl2 F10 N2
• Calculated formula: C17 H7 Al Cl2 F10 N2
• SMILES: [Al]1(Cl)(Cl)[N](=C(C=C(N1c1c(F)c(F)c(F)c(F)c1F)C)C)c1c(F)c(F)c(F)c(F)c1F
• 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: 11.224 ± 0.005 Å
• b: 14.411 ± 0.005 Å
• c: 12.659 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.275 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1992.9 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.2094
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No