Information card for entry 4305845

Structure parameters

• Formula: C55 H52 B8 Cl4 Fe Ir O4 P3
• Calculated formula: C55 H52 B8 Cl4 Fe Ir O4 P3
• SMILES: [IrH]1([P]([B]2345[BH]678[CH]9%10[BH]%11%126[BH]6%139[B]127%10[BH]14%13[BH]2%126[Fe]38%11(C#[O])(C#[O])(C#[O])[BH]512)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: Formation of Intramolecular Rings in Ferramonocarbollide Complexes
• Authors of publication: Andreas Franken; Bruce E. Hodson; Thomas D. McGrath; F. Gordon A. Stone
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8788 - 8797
• a: 12.8499 ± 0.0003 Å
• b: 15.1213 ± 0.0004 Å
• c: 16.2676 ± 0.0004 Å
• α: 68.664 ± 0.001°
• β: 77.017 ± 0.001°
• γ: 69.987 ± 0.001°
• Cell volume: 2748.31 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1488
• 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