Information card for entry 4075744

Structure parameters

• Formula: C60 H58 B F4 Ir O3 P2
• Calculated formula: C56 H48 B F4 Ir O2 P2
• Title of publication: Electronic and Steric Effects in the Insertion of Alkynes into an Iridium(III) Hydride
• Authors of publication: Li, Xingwei; Vogel, Tiffany; Incarvito, Christopher D.; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 62
• a: 11.275 ± 0.002 Å
• b: 13.219 ± 0.003 Å
• c: 17.503 ± 0.004 Å
• α: 76.77 ± 0.03°
• β: 78.3 ± 0.03°
• γ: 83.67 ± 0.03°
• Cell volume: 2481.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No