Information card for entry 4102759

Structure parameters

• Formula: C78 H68 B F24 Ir N6 O
• Calculated formula: C78 H68 B F24 Ir N6 O
• Title of publication: Dehydrogenation of Saturated CC and BN Bonds at Cationic N-Heterocyclic Carbene Stabilized M(III) Centers (M = Rh, Ir)
• Authors of publication: Christina Y. Tang; Amber L. Thompson; Simon Aldridge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10578 - 10591
• a: 12.9101 ± 0.0001 Å
• b: 14.4822 ± 0.0001 Å
• c: 20.7483 ± 0.0002 Å
• α: 90°
• β: 95.7575 ± 0.0004°
• γ: 90°
• Cell volume: 3859.67 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No