Information card for entry 4085956

Structure parameters

• Formula: C40 H56 Cl Ir O P2
• Calculated formula: C40 H56 Cl Ir O P2
• SMILES: [Ir]123(Cl)([CH]4CC[CH]2=[CH]3CC[CH]1=4)[P](c1c(C(c2c(OC)cccc2)c2ccccc2P(C(C)C)C(C)C)cccc1)(C(C)C)C(C)C
• 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: 14.286 ± 0.003 Å
• b: 17.903 ± 0.004 Å
• c: 18.047 ± 0.004 Å
• α: 100.617 ± 0.006°
• β: 105.155 ± 0.007°
• γ: 108.879 ± 0.006°
• Cell volume: 4028.8 ± 1.6 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: 0.108
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No