Information card for entry 4078807

Structure parameters

• Formula: C32 H40 Br2 Ir O2 Ta
• Calculated formula: C32 H40 Br2 Ir O2 Ta
• SMILES: [Ta]1234([IrH2]5678[c]9([c]5([c]6([c]7([c]89C)C)C)C)C)(Oc5ccc(Br)cc5)(Oc5ccc(Br)cc5)[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: 11.0541 ± 0.0004 Å
• b: 18.6809 ± 0.0007 Å
• c: 15.6814 ± 0.0007 Å
• α: 90°
• β: 94.683 ± 0.0014°
• γ: 90°
• Cell volume: 3227.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No