Information card for entry 1559270

Structure parameters

• Formula: C54 H77.78 B2 Ir2 O2 P4
• Calculated formula: C54 H77.775 B2 Ir2 O2 P4
• Title of publication: Reversible Addition of Ethylene to a Pincer-Based Boryl-Iridium Unit with the Formation of a Bridging Ethylidene
• Authors of publication: Cao, Yihan; Shih, Wei-Chun; Bhuvanesh, Nattamai; Ozerov, Oleg V.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 18.4602 ± 0.0007 Å
• b: 18.1913 ± 0.0008 Å
• c: 16.0356 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5385 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No