Information card for entry 4063849

Structure parameters

• Formula: C25 H36 Cl Ir O3 P2
• Calculated formula: C25 H36 Cl Ir O3 P2
• SMILES: [Ir]12(Cl)([P](Oc3ccccc13)(C(C)C)C(C)C)([P](Oc1ccccc21)(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: 8.4699 ± 0.0001 Å
• b: 16.7945 ± 0.0003 Å
• c: 18.3471 ± 0.0003 Å
• α: 90°
• β: 101.696 ± 0.001°
• γ: 90°
• Cell volume: 2555.65 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0236
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No