Information card for entry 4338790

Structure parameters

• Formula: C35 H52 Ir N Si Zr
• Calculated formula: C35 H52 Ir N Si Zr
• SMILES: [Zr]12345678([Ir]9%10%11%12([H]1)([H]7)([H]8)[c]1([c]%11([c]%12([c]9([c]%101C)C)C)C)C)(N(C(C)(C)C)[Si](C)(C)[c]12[c]3([c]4([c]5([c]61C)C)C)C)c1cc2ccccc2cc1
• 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: 9.9644 ± 0.0005 Å
• b: 10.8959 ± 0.0006 Å
• c: 17.5862 ± 0.0008 Å
• α: 106.238 ± 0.0015°
• β: 107.436 ± 0.0012°
• γ: 91.894 ± 0.0017°
• Cell volume: 1734.67 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No