Information card for entry 4301700

Structure parameters

• Formula: C40 H54 Ir2 Zr2
• Calculated formula: C40 H4 Ir2 Zr2
• SMILES: [c]12(C)[c]3(C)[c]4(C)[c]5(C)[c]1(C)[IrH2]12345[Zr]23456789([cH]%10[cH]5[cH]6[cH]7[cH]2%10)([cH]2[cH]9[cH]8[cH]4[cH]32)[IrH2]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)[Zr]234567891([cH]1[cH]5[cH]6[cH]7[cH]21)[cH]1[cH]8[cH]9[cH]4[cH]31
• 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: 14.0819 ± 0.0009 Å
• b: 14.7967 ± 0.0008 Å
• c: 16.8374 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3508.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.77 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No