Information card for entry 4301702

Structure parameters

• Formula: C56 H86 Ir2 Si2 Zr2
• Calculated formula: C56 H4 Ir2 Si2 Zr2
• SMILES: [cH]12[cH]3[cH]4[c]56[cH]1[Zr]1789%102346([IrH2]2346([c]%11([c]2([c]4([c]6([c]3%11C)C)C)C)C)[Zr]2346%11%12%13%14%15([c]%16([cH]%11[cH]%12[cH]%13[cH]2%16)[Si](CCCC)(CCCC)[c]24[cH]6[cH]%14[cH]%15[cH]32)[IrH2]23467[c]7([c]2([c]4([c]6([c]37C)C)C)C)C)[c]2([cH]8[cH]9[cH]%10[cH]12)[Si]5(CCCC)CCCC
• 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: 10.4436 ± 0.0011 Å
• b: 24.042 ± 0.002 Å
• c: 11.3862 ± 0.0011 Å
• α: 90°
• β: 111.591 ± 0.002°
• γ: 90°
• Cell volume: 2658.3 ± 0.4 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No