Information card for entry 4109011

Structure parameters

• Formula: C33 H50 Cl Ir O P2
• Calculated formula: C33 H50 Cl Ir O P2
• SMILES: [Ir]12(Cl)([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(/C=C/c1ccccc1)C#[O]
• Title of publication: Dimerization of Alkynes Promoted by a Pincer-Ligated Iridium Complex. C-C Reductive Elimination Inhibited by Steric Crowding
• Authors of publication: Rajshekhar Ghosh; Xiawei Zhang; Patrick Achord; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 853 - 866
• a: 11.1749 ± 0.0009 Å
• b: 16.5519 ± 0.0013 Å
• c: 17.6922 ± 0.0014 Å
• α: 90°
• β: 97.355 ± 0.001°
• γ: 90°
• Cell volume: 3245.5 ± 0.4 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: 0.0195
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No