Information card for entry 4315413

Structure parameters

• Common name: 4b
• Formula: C51 H47 Cl2 I2 Ir O2 P2
• Calculated formula: C51 H47 Cl2 I2 Ir O2 P2
• SMILES: [Ir]1(I)(I)(C#[O])([P](c2ccccc2)(c2ccccc2)c2c(c3ccccc3cc2)c2c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc21)C.C(Cl)Cl.CCOCC
• Title of publication: Synthesis, Characterization, and Catalytic Properties of New Electrophilic Iridium(III) Complexes Containing the (R)-(+)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl Ligand
• Authors of publication: Abdurrahman C. Atesin; Jing Zhang; Tulaza Vaidya; William W. Brennessel; Alison J. Frontier; Richard Eisenberg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4331 - 4342
• a: 12.2235 ± 0.0015 Å
• b: 14.4669 ± 0.0018 Å
• c: 26.899 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4756.7 ± 1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No