Information card for entry 4323040

Structure parameters

• Formula: C19 H29 B F4 Ir O P
• Calculated formula: C19 H29 B F4 Ir O P
• SMILES: [Ir]1234567([CH]8C([P+](C)(C)C)C(=O)[CH]3=[CH]2[CH]1=8)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Regioselective Phosphine Addition to [(η5-C5Me5)Ir(η5-oxocyclohexadienyl)]+ and X-ray Structure of the Stable Phenol Tautomer Complex [(η5-C5Me5)Ir(η4-exo-2-(PMe3)C6H5O)]+: A Key Intermediate for the Nucleophilic Phenol Functionalization Reaction
• Authors of publication: J. Le Bras; H. Amouri; J. Vaissermann
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5056 - 5060
• a: 8.599 ± 0.001 Å
• b: 9.0173 ± 0.0009 Å
• c: 14.448 ± 0.003 Å
• α: 95.9 ± 0.01°
• β: 99.47 ± 0.01°
• γ: 99.2 ± 0.01°
• Cell volume: 1081.2 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0519
• Goodness-of-fit parameter for significantly intense reflections: 4.8034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No