Information card for entry 1559269

Structure parameters

• Formula: C28 H44 B Ir P2
• Calculated formula: C28 H44 B Ir P2
• SMILES: [IrH]12345([CH2]=[CH2]2)[P](c2c(cccc2)[B]5([CH]3=[CH2]4)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C
• 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: 16.077 ± 0.01 Å
• b: 18.242 ± 0.011 Å
• c: 18.253 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5353 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No