Information card for entry 4121000

Structure parameters

• Formula: C24 H46 Ir N O2 P2
• Calculated formula: C24 H46 Ir N O2 P2
• SMILES: C(C)(C)(C)[P]1(C(C)(C)C)Oc2cccc3[n]2[Ir]1(CCC)[P](C(C)(C)C)(C(C)(C)C)O3
• Title of publication: Stability and Dynamic Processes in 16VE Iridium(III) Ethyl Hydride and Rhodium(I) σ-Ethane Complexes: Experimental and Computational Studies
• Authors of publication: Marc D. Walter; Peter S. White; Cynthia K. Schauer; Maurice Brookhart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15933 - 15947
• a: 8.4556 ± 0.0002 Å
• b: 10.655 ± 0.0002 Å
• c: 16.3491 ± 0.0004 Å
• α: 97.28 ± 0.002°
• β: 104.437 ± 0.002°
• γ: 101.715 ± 0.002°
• Cell volume: 1372.09 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No