Information card for entry 4085958

Structure parameters

• Formula: C32 H44 Cl Ir O P2
• Calculated formula: C32 H44 Cl Ir O P2
• SMILES: [IrH]123([P](c4c(cccc4)C2(c2ccccc2[P]1(C(C)C)C(C)C)c1c(cccc1)[O]3C)(C(C)C)C(C)C)Cl
• Title of publication: Iridium PCsp3P-type Complexes with a Hemilabile Anisole Tether
• Authors of publication: Babbini, Dominic C.; Iluc, Vlad M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 3141
• a: 10.3699 ± 0.0009 Å
• b: 10.6122 ± 0.0009 Å
• c: 15.2348 ± 0.0013 Å
• α: 76.741 ± 0.001°
• β: 86.009 ± 0.001°
• γ: 67.424 ± 0.001°
• Cell volume: 1506.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No