Information card for entry 4338794

Structure parameters

• Formula: C31 H48 Cl2 Ir N Si Zr
• Calculated formula: C31 H48 Cl2 Ir N Si Zr
• SMILES: [Ir]1234567([Zr]89%10%11%12([H]5)([H]7)([H]6)(N(C(C)(C)C)[Si]([c]5%11[c]%12([c]8([c]9([c]%105C)C)C)C)(C)C)c5cc(Cl)cc(Cl)c5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: A study on zr-ir multiple bonding active for C-h bond cleavage.
• Authors of publication: Oishi, Masataka; Oshima, Masato; Suzuki, Hiroharu
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6634 - 6654
• a: 40.2463 ± 0.0019 Å
• b: 8.711 ± 0.0005 Å
• c: 22.8535 ± 0.0012 Å
• α: 90°
• β: 122.905 ± 0.0013°
• γ: 90°
• Cell volume: 6726.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No