Information card for entry 4301699

Structure parameters

• Formula: C28 H44 Cl Ir Si Zr
• Calculated formula: C28 H44 Cl Ir Si Zr
• SMILES: [IrH3]1234([Zr]56789%10%11%12%13(Cl)[c]%14([Si](CCCC)(CCCC)[c]%159[cH]%10[cH]%11[cH]%12[cH]%13%15)[cH]5[cH]6[cH]7[cH]8%14)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Zirconocene-Iridium Hydrido Complexes: Arene Carbon-Hydrogen Bond Activation and Formation of a Planar Square Zr2Ir2 Complex
• Authors of publication: Masataka Oishi; Hiroharu Suzuki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2349 - 2351
• a: 10.5912 ± 0.0004 Å
• b: 11.7051 ± 0.0005 Å
• c: 13.4294 ± 0.0005 Å
• α: 62.667 ± 0.0013°
• β: 80.078 ± 0.0016°
• γ: 88.623 ± 0.0016°
• Cell volume: 1453.97 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No