Information card for entry 4063846

Structure parameters

• Formula: C28 H40 Cl Ir O6 P2
• Calculated formula: C28 H40 Cl Ir O6 P2
• SMILES: [Ir]12(Cl)([P](Oc3c1ccc(OC)c3)(C(C)C)C(C)C)([P](Oc1c(ccc(OC)c1)C2=O)(C(C)C)C(C)C)C#[O]
• Title of publication: Activation of a Nonstrained C(sp2)−C(sp2) Single Bond in a Vaska Complex Analogue Using Chelating Assistance
• Authors of publication: Obenhuber, Andreas; Ruhland, Klaus
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 171
• a: 11.3488 ± 0.0001 Å
• b: 11.8367 ± 0.0001 Å
• c: 12.5025 ± 0.0001 Å
• α: 67.323 ± 0.001°
• β: 77.905 ± 0.001°
• γ: 73.822 ± 0.001°
• Cell volume: 1478.37 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No