Information card for entry 4078804

Structure parameters

• Formula: C30 H49 Ir N Si Ta
• Calculated formula: C30 H49 Ir N Si Ta
• SMILES: [IrH3]1234([Ta]5678(=Nc9ccccc9)([c]9([c]5([c]6([c]7([c]89C)C)C)C)C)C[Si](C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Early‒Late Heterobimetallic Complexes with a Ta‒Ir Multiple Bond: Bimetallic Oxidative Additions of C‒H, N‒H, and O‒H Bonds
• Authors of publication: Oishi, Masataka; Kino, Masashi; Saso, Masayuki; Oshima, Masato; Suzuki, Hiroharu
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 13
• Pages of publication: 4658
• a: 15.0774 ± 0.0004 Å
• b: 21.5886 ± 0.0005 Å
• c: 20.021 ± 0.0006 Å
• α: 90°
• β: 107.648 ± 0.0009°
• γ: 90°
• Cell volume: 6210.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No