Information card for entry 4076015

Structure parameters

• Formula: C41 H36 B F4 Ir O P2
• Calculated formula: C41 H35 B F4 Ir O P2
• SMILES: [IrH]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[C]5([CH]1=[CH]2[CH]3=[CH]45)=O.[B](F)(F)(F)[F-]
• Title of publication: Cycloiridation ofα,β-Unsaturated Ketones, Esters, and Acetophenone
• Authors of publication: Li, Xingwei; Chen, Peng; Faller, Jack W.; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4810
• a: 14.5538 ± 0.0006 Å
• b: 14.2109 ± 0.0007 Å
• c: 17.5636 ± 0.0008 Å
• α: 90°
• β: 101.834 ± 0.003°
• γ: 90°
• Cell volume: 3555.3 ± 0.3 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 7
• 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: 0.0973
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections: 1.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.39
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No