Information card for entry 7009303

Structure parameters

• Formula: C71 H53 Cl2 Ir4 N O9 P4
• Calculated formula: C71 H53 Cl2 Ir4 N O9 P4
• SMILES: [Ir]12([Ir]34([Ir]51([Ir]23(C#[O])(C#[O])C([P]4(c1ccccc1)c1ccccc1)[P]5(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Bis(diphosphino)methanide and hydride derivatives of Ir4(CO)12
• Authors of publication: Detti, Serena; Lumini, Tito; Roulet, Raymond; Schenk, Kurt; Ros, Renzo; Tassan, Augusto
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 1645
• a: 12.6694 ± 0.0008 Å
• b: 26.479 ± 0.002 Å
• c: 20.799 ± 0.0013 Å
• α: 90°
• β: 94.021 ± 0.001°
• γ: 90°
• Cell volume: 6960.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.0823
• Goodness-of-fit parameter for all reflections: 1.816
• Goodness-of-fit parameter for significantly intense reflections: 1.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No