Information card for entry 4085962

Structure parameters

• Formula: C35 H54 Ir O P3
• Calculated formula: C35 H54 Ir O P3
• SMILES: [IrH2]12([P](c3c(C2(c2c([P]1(C(C)C)C(C)C)cccc2)c1c(OC)cccc1)cccc3)(C(C)C)C(C)C)[P](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: 10.903 ± 0.002 Å
• b: 20.135 ± 0.004 Å
• c: 15.62 ± 0.003 Å
• α: 90°
• β: 94.941 ± 0.003°
• γ: 90°
• Cell volume: 3416.3 ± 1.1 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: 0.0165
• Residual factor for significantly intense reflections: 0.0144
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No