Information card for entry 1518595

Structure parameters

• Formula: C24 H46 Cl Ir P2
• Calculated formula: C24 H46 Cl Ir P2
• SMILES: [Ir]123([P](C[C@@H]4[C]51[C@@H](CCC4)C[P@@]2(C([CH]3=5)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Cl.[Ir]123([P](C[C@H]4[C]51[C@H](CCC4)C[P@]2(C([CH]3=5)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Cl
• 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: 11.4108 ± 0.001 Å
• b: 13.6574 ± 0.0012 Å
• c: 17.7933 ± 0.0015 Å
• α: 90°
• β: 104.097 ± 0.008°
• γ: 90°
• Cell volume: 2689.4 ± 0.4 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: 0.0336
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No