Information card for entry 4338805

Structure parameters

• Formula: C31 H59 Ir N O P Si Zr
• Calculated formula: C31 H59 Ir N O P Si Zr
• SMILES: [Zr]123456([IrH]789%10([H]1)[c]1([c]7([c]8([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)[O]=P(CC)(CC)CC
• 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: 9.3629 ± 0.0003 Å
• b: 17.7638 ± 0.0005 Å
• c: 21.644 ± 0.0007 Å
• α: 90°
• β: 100.685 ± 0.0011°
• γ: 90°
• Cell volume: 3537.43 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No