Information card for entry 1559268

Structure parameters

• Formula: C28 H40 B Ir O2 P2
• Calculated formula: C28 H40 B Ir O2 P2
• SMILES: [Ir]123([B](C3C)(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)(C#[O])C#[O]
• 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: 9.987 ± 0.006 Å
• b: 15.646 ± 0.01 Å
• c: 18.337 ± 0.011 Å
• α: 90°
• β: 98.457 ± 0.007°
• γ: 90°
• Cell volume: 2834 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No