Information card for entry 4083596

Structure parameters

• Formula: C59.5 H51 Br Cl3 F6 Ir O P4
• Calculated formula: C59.5 H51 Br Cl3 F6 Ir O P4
• SMILES: [Ir]1(C(=[CH2]1)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Allenylphosphonium Complexes of Rhodium and Iridium
• Authors of publication: Cade, Ian A.; Colebatch, Annie L.; Hill, Anthony F.; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3198
• a: 17.5245 ± 0.0007 Å
• b: 20.0599 ± 0.0006 Å
• c: 22.9773 ± 0.0008 Å
• α: 65.5999 ± 0.0019°
• β: 86.674 ± 0.002°
• γ: 66.19 ± 0.002°
• Cell volume: 6672.3 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections: 0.1568
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9593
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No