Information card for entry 4111207

Structure parameters

• Formula: C59 H53 B6 Fe Ir2 O4 P3
• Calculated formula: C59 H53 B6 Fe Ir2 O4 P3
• SMILES: [CH]123[BH]456[BH]781[BH]192[BH]234[BH]35[IrH]45%1068([BH]671[FeH]19235([H][IrH2]%1061([H]4)(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iridium-Iron-Monocarborane Clusters from Oxidative Insertion Reactions of [IrCl(CO)(PPh~3~)~2~] with Ferracarborane Anions
• Authors of publication: Andreas Franken; Thomas D. McGrath; F. Gordon A. Stone
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16169 - 16177
• a: 15.2841 ± 0.0017 Å
• b: 11.619 ± 0.0013 Å
• c: 31.968 ± 0.004 Å
• α: 90°
• β: 100.724 ± 0.005°
• γ: 90°
• Cell volume: 5577.9 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No