Information card for entry 4126367

Structure parameters

• Formula: C36 H47 Ir P2
• Calculated formula: C36 H47 Ir P2
• SMILES: [Ir]123([P](Cc4c2c(ccc4)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)c1ccccc1C=C3/C=C/c1ccccc1
• Title of publication: Catalytic Dehydrogenative C-C Coupling by a Pincer-Ligated Iridium Complex.
• Authors of publication: Wilklow-Marnell, Miles; Li, Bo; Zhou, Tian; Krogh-Jespersen, Karsten; Brennessel, William W.; Emge, Thomas J.; Goldman, Alan S.; Jones, William D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 26
• Pages of publication: 8977 - 8989
• a: 9.9152 ± 0.0012 Å
• b: 11.9825 ± 0.0014 Å
• c: 14.1511 ± 0.0017 Å
• α: 92.263 ± 0.003°
• β: 107.127 ± 0.003°
• γ: 91.127 ± 0.003°
• Cell volume: 1604.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No