Information card for entry 4301696

Structure parameters

• Formula: C22 H32 Cl Ir Zr
• Calculated formula: C22 H32 Cl Ir Zr
• SMILES: [IrH3]1234([Zr]56789%10%11%12(Cl)([c]%13([cH]8[cH]7[cH]6[cH]5%13)C)[c]5([cH]%12[cH]%11[cH]%10[cH]95)C)[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: 15.6995 ± 0.0003 Å
• b: 19.3011 ± 0.0004 Å
• c: 7.1504 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2166.7 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No