Information card for entry 4085961

Structure parameters

• Formula: C33 H45 Ir O2 P2
• Calculated formula: C33 H45 Ir O2 P2
• SMILES: [IrH2]12(C(c3c([P]1(C(C)C)C(C)C)cccc3)(c1c([P]2(C(C)C)C(C)C)cccc1)c1c(OC)cccc1)C#[O]
• 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: 10.8877 ± 0.0008 Å
• b: 18.6255 ± 0.0013 Å
• c: 15.221 ± 0.0011 Å
• α: 90°
• β: 95.1787 ± 0.0013°
• γ: 90°
• Cell volume: 3074 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No