Information card for entry 1518593

Structure parameters

• Formula: C30 H51 Ir P2
• Calculated formula: C30 H51 Ir P2
• SMILES: [Ir]123([P@]4(C[C@@H]5[C]1([C@@H](CCC5)C[P]2(C(C)(C)C)C(C)(C)C)=[CH]3C4(C)C)C(C)(C)C)c1ccccc1.[Ir]123([P@@]4(C[C@H]5[C]1([C@H](CCC5)C[P]2(C(C)(C)C)C(C)(C)C)=[CH]3C4(C)C)C(C)(C)C)c1ccccc1
• 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: 10.264 ± 0.005 Å
• b: 16.311 ± 0.005 Å
• c: 19.425 ± 0.005 Å
• α: 103.753 ± 0.005°
• β: 105.008 ± 0.005°
• γ: 93.129 ± 0.005°
• Cell volume: 3027.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No