Information card for entry 4301697

Structure parameters

• Formula: C23 H32 Cl Ir Zr
• Calculated formula: C23 H3 Cl Ir Zr
• SMILES: [IrH3]1234([Zr]56789%10%11%12%13(Cl)[c]%14([cH]5[cH]6[cH]7[cH]8%14)C([c]59[cH]%10[cH]%11[cH]%12[cH]%135)(C)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: 10.9313 ± 0.0003 Å
• b: 14.6109 ± 0.0003 Å
• c: 14.1202 ± 0.0004 Å
• α: 90°
• β: 101.02 ± 0.0009°
• γ: 90°
• Cell volume: 2213.64 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0218
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.54
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No