Information card for entry 4338798

Structure parameters

• Formula: C32 H52 Ir N S Si Zr
• Calculated formula: C32 H52 Ir N S 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]12[c]3([c]4([c]5([c]61C)C)C)C)(C)C)CSc1ccccc1
• 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: 11.8139 ± 0.0007 Å
• b: 12.8249 ± 0.0009 Å
• c: 22.8001 ± 0.0014 Å
• α: 90°
• β: 100.89 ± 0.0016°
• γ: 90°
• Cell volume: 3392.3 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No