Information card for entry 7706453

Structure parameters

• Formula: C49 H59 Ir O4 Ta
• Calculated formula: C49 H59 Ir O4 Ta
• SMILES: [Ta]([Ir]1234[c]5([c]2([c]1([c]3([c]45C)C)C)C)C)(Oc1c(C)cccc1C)(Oc1c(C)cccc1C)(Oc1c(C)cccc1C)Oc1c(C)cccc1C.c1cccc(c1)C
• Title of publication: Mechanistic investigations via DFT support the cooperative heterobimetallic C-H and O-H bond activation across Ta[double bond, length as m-dash]Ir multiple bonds.
• Authors of publication: Del Rosal, Iker; Lassalle, Sébastien; Dinoi, Chiara; Thieuleux, Chloé; Maron, Laurent; Camp, Clément
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 504 - 510
• a: 11.1445 ± 0.0001 Å
• b: 21.2912 ± 0.0001 Å
• c: 18.9587 ± 0.0001 Å
• α: 90°
• β: 100.735 ± 0.001°
• γ: 90°
• Cell volume: 4419.79 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No