Information card for entry 4063852

Structure parameters

• Chemical name: Iridium(I)
• Formula: C27 H40 Cl Ir O3 P2
• Calculated formula: C27 H40 Cl Ir O3 P2
• SMILES: [Ir]1([P](OCc2ccccc2c2ccccc2CO[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(Cl)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: 15.0816 ± 0.0001 Å
• b: 11.0172 ± 0.0001 Å
• c: 17.0358 ± 0.0001 Å
• α: 90°
• β: 93.602 ± 0.001°
• γ: 90°
• Cell volume: 2825.03 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0299
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No