Information card for entry 7110831

Structure parameters

• Common name: (1,2-bis(diphenylphosphino)benzene)bis(sigma-allyl)(pi-allyl)iridium
• Formula: C53 H55 Ir P2
• Calculated formula: C39 H39 Ir P2
• SMILES: [Ir]123([P](c4c([P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)(CC=C)(CC=C)[CH2]=[CH]2C3
• Title of publication: Chemistry of M(allyl)3 (M = Rh, Ir) compounds: structural characterization of tris(allyl)iridium complexes with phosphorus ligands
• Authors of publication: John, Kevin D.; Scott, Brian L.; Baker, R. Thomas; Sattelberger, Alfred P.; Salazar, Kenneth V.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 581
• a: 10.7816 ± 0.0005 Å
• b: 13.5959 ± 0.0006 Å
• c: 13.9441 ± 0.0006 Å
• α: 86.058 ± 0.001°
• β: 71.302 ± 0.001°
• γ: 83.341 ± 0.001°
• Cell volume: 1921.98 ± 0.15 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No