Information card for entry 4109638

Structure parameters

• Formula: C29 H15 B F16 N4 O6 S2
• Calculated formula: C29 H15 B F16 N4 O6 S2
• SMILES: C1(=CC(C)=[N](c2c(c(c(c(c2F)F)F)F)F)[B]2(N1c1c(c(c(c(c1F)F)F)F)F)[n]1c(cccc1)c1cccc[n]21)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: A β-Diketiminate-Supported Boron Dication
• Authors of publication: Dragoslav Vidovic; Michael Findlater; Alan H. Cowley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8436 - 8437
• a: 12.756 ± 0.003 Å
• b: 15.622 ± 0.003 Å
• c: 18.567 ± 0.004 Å
• α: 98.15 ± 0.03°
• β: 109.09 ± 0.03°
• γ: 93.92 ± 0.03°
• Cell volume: 3435 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2818
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.2902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No