Information card for entry 1518594

Structure parameters

• Formula: C31 H55 Ir O P2
• Calculated formula: C31 H54 Ir O P2
• SMILES: [C@H]12[C@H]3CCC[C@@H]1C[P](C(C)(C)C)(C(C)(C)C)[Ir]2(C#[O])(c1ccccc1)[P](C3)(C(C)(C)C)C(C)(C)C
• Title of publication: Formation of a C‒C double bond from two aliphatic carbons. Multiple C‒H activations in an iridium pincer complex
• Authors of publication: Polukeev, Alexey V.; Marcos, Rocío; Ahlquist, Mårten S. G.; Wendt, Ola F.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 2060
• a: 17.003 ± 0.0005 Å
• b: 20.0591 ± 0.0005 Å
• c: 9.4403 ± 0.0003 Å
• α: 90°
• β: 102.986 ± 0.003°
• γ: 90°
• Cell volume: 3137.41 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No