Information card for entry 4301701

Structure parameters

• Formula: C52 H68 Ir2 Zr2
• Calculated formula: C52 H58 Ir2 Zr2
• SMILES: [Ir]12345([Zr]6789%10%11%12%13%14([Ir]%15%16%17%18([Zr]%19%20%21%22%23%24%25%26%271[c]1(C(C)(C)[c]%28%23[cH]%24[cH]%25[cH]%26[cH]%27%28)[cH]%19[cH]%20[cH]%21[cH]%221)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)[c]1(C(C)(C)[c]%15%10[cH]%11[cH]%12[cH]%13[cH]%14%15)[cH]6[cH]7[cH]8[cH]91)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.c1ccccc1
• 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: 8.5007 ± 0.0005 Å
• b: 17.2608 ± 0.0008 Å
• c: 30.8408 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4525.2 ± 0.4 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No