Information card for entry 7009712

Structure parameters

• Common name: [HIr4(CO)7(PPH2)(PPh3)(PPhCPhCPh)]
• Formula: C57 H41 Ir4 O7 P3
• Calculated formula: C57 H40 Ir4 O7 P3
• SMILES: [Ir]123([Ir]456([Ir]1([Ir]24(C#[O])(C#[O])C(=C([P]36c1ccccc1)c1ccccc1)c1ccccc1)([P]5(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: 1,2,3-Triphenylphosphirene derivatives of the iridium carbonyl clusters [HIr4(CO)9L(μ-PPh2)] (L = CO, PPh3) resulting from substitution, insertion and hydrometallation processes †
• Authors of publication: Hitchcock, Peter B.; Nixon, John F.; Vargas, Maria D.; Ziglio, Cláudio M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 15
• Pages of publication: 2527
• a: 15.174 ± 0.006 Å
• b: 20.952 ± 0.005 Å
• c: 17.733 ± 0.006 Å
• α: 90°
• β: 109.27 ± 0.03°
• γ: 90°
• Cell volume: 5322 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1798
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No