Information card for entry 4127127

Structure parameters

• Formula: C23 H31 Ir N2 O3
• Calculated formula: C23 H31 Ir N2 O3
• Title of publication: Selective Dehydrogenative Coupling of Ethylene to Butadiene via an Iridacyclopentane Complex.
• Authors of publication: Gao, Yang; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 8.6341 ± 0.0012 Å
• b: 22.668 ± 0.003 Å
• c: 11.4074 ± 0.0016 Å
• α: 90°
• β: 108.945 ± 0.002°
• γ: 90°
• Cell volume: 2111.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No