Information card for entry 4075742

Structure parameters

• Formula: C66 H57 F6 Ir N O P2 Sb
• Calculated formula: C66 H57 F6 Ir N O P2 Sb
• SMILES: [Ir]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2c(c3c1cccc3)cccc2)C(=Cc1ccccc1)C=Cc1ccccc1.[Sb](F)(F)(F)(F)(F)[F-].O=C(C)C
• 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: 11.857 ± 0.002 Å
• b: 35.049 ± 0.007 Å
• c: 14.543 ± 0.003 Å
• α: 90°
• β: 97.79 ± 0.03°
• γ: 90°
• Cell volume: 5988 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No