Information card for entry 4310110

Structure parameters

• Formula: C39 H29 Ir O3 P2
• Calculated formula: C39 H29 Ir O3 P2
• SMILES: [IrH]12([P](c3c(C1=O)cccc3)(c1ccccc1)c1ccccc1)([P](c1c(C2=O)cccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Novel Hydridoirida-β-diketones Containing Small Molecules, CO, or Ethylene: Their Behavior in Coordinating Solvents Such as Dimethylsulfoxide or Acetonitrile
• Authors of publication: Francisco Acha; María A. Garralda; Lourdes Ibarlucea; Elena Pinilla; M. Rosario Torres
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9084 - 9091
• a: 10.9317 ± 0.0008 Å
• b: 12.1008 ± 0.0008 Å
• c: 13.1681 ± 0.001 Å
• α: 90°
• β: 108.134 ± 0.001°
• γ: 90°
• Cell volume: 1655.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No