Information card for entry 4338806

Structure parameters

• Formula: C28 H53 Al Ir N Si Zr
• Calculated formula: C28 H53 Al Ir N Si Zr
• SMILES: [Ir]1234567([Zr]89%10%11%12([H]6)([H]7)(N(C(C)(C)C)[Si]([c]6%12[c]8([c]9([c]%10([c]%116C)C)C)C)(C)C)[CH3][Al]1(C)C)[c]1([c]2([c]3([c]4([c]51C)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: 9.4585 ± 0.0002 Å
• b: 20.1333 ± 0.0005 Å
• c: 16.6115 ± 0.0004 Å
• α: 90°
• β: 92.691 ± 0.0008°
• γ: 90°
• Cell volume: 3159.85 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.027
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No