Information card for entry 2236268

Structure parameters

• Chemical name: Tricarbonylbis(triphenylphosphane-κ<i>P</i>)iridium(I) hexafluoridophosphate methanol monosolvate
• Formula: C40 H34 F6 Ir O4 P3
• Calculated formula: C40 H34 F6 Ir O4 P3
• SMILES: C(#[O])[Ir](C#[O])(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CO.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tricarbonylbis(triphenylphosphane-κ<i>P</i>)iridium(I) hexafluoridophosphate methanol monosolvate
• Authors of publication: Engelbrecht, Ilana; Visser, Hendrik G.; Roodt, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1187 - m1188
• a: 16.487 ± 0.005 Å
• b: 13.571 ± 0.004 Å
• c: 20.903 ± 0.005 Å
• α: 90°
• β: 125.297 ± 0.005°
• γ: 90°
• Cell volume: 3817.2 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes