Information card for entry 4111205

Structure parameters

• Formula: C24 H22 B6 Fe Ir O5 P
• Calculated formula: C24 H22 B6 Fe Ir O5 P
• SMILES: [CH]123[BH]456[BH]781[BH]192[BH]234[BH]39[Ir]481([BH]57[Fe]6234(C#[O])(C#[O])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: 16.2805 ± 0.0014 Å
• b: 11.5155 ± 0.001 Å
• c: 14.393 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2698.4 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No