Information card for entry 4325290

Structure parameters

• Common name: Ir2(tfepma)2(CNtBu)3Cl2
• Formula: C34 H51 Cl4 F24 Ir2 N5 O8 P4
• Calculated formula: C34 H51 Cl4 F24 Ir2 N5 O8 P4
• SMILES: [Ir]12([Ir]([P](OCC(F)(F)F)(OCC(F)(F)F)N([P]1(OCC(F)(F)F)OCC(F)(F)F)C)([P](OCC(F)(F)F)(OCC(F)(F)F)N([P]2(OCC(F)(F)F)OCC(F)(F)F)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)(Cl)(Cl)C#[N]C(C)(C)C.ClCCl
• Title of publication: Redox Chemistry, Acid Reactivity, and Hydrogenation Reactions of Two-Electron Mixed Valence Diiridium and Dirhodium Complexes
• Authors of publication: Thomas S. Teets; Timothy R. Cook; Brian D. McCarthy; Daniel G. Nocera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5223 - 5233
• a: 14.1247 ± 0.0012 Å
• b: 19.1523 ± 0.0016 Å
• c: 22.2083 ± 0.0019 Å
• α: 90°
• β: 92.009 ± 0.002°
• γ: 90°
• Cell volume: 6004.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No