Information card for entry 4078464

Structure parameters

• Formula: C55 H46 Ir O P3
• Calculated formula: C55 H46 Ir O P3
• SMILES: [IrH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Synthesis of Iridaboratranes Bearing Phosphine-Tethered Borane: Reversible CO/PR3(R = Me, OMe, OEt) Substitution Reactions Induced by a σ-Electron-Acceptor Borane Ligand
• Authors of publication: Kameo, Hajime; Hashimoto, Yasuhiro; Nakazawa, Hiroshi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4251
• a: 10.0635 ± 0.0004 Å
• b: 33.3267 ± 0.0013 Å
• c: 13.3096 ± 0.0005 Å
• α: 90°
• β: 90.003 ± 0.0018°
• γ: 90°
• Cell volume: 4463.8 ± 0.3 ų
• Cell temperature: 200.1 K
• Ambient diffraction temperature: 200.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No