Information card for entry 4310111

Structure parameters

• Formula: C41 H31 Cl6 Ir O3 P2
• Calculated formula: C41 H31 Cl6 Ir O3 P2
• SMILES: [IrH]12([P](c3c(C1=O)cccc3)(c1ccccc1)c1ccccc1)([P](c1c(C2=O)cccc1)(c1ccccc1)c1ccccc1)C#[O].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 21.0658 ± 0.0014 Å
• b: 11.1459 ± 0.0007 Å
• c: 17.5379 ± 0.0012 Å
• α: 90°
• β: 90.621 ± 0.001°
• γ: 90°
• Cell volume: 4117.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No