Information card for entry 7117556

Structure parameters

• Formula: C41 H46 Cl2 F6 Ir N2 P3
• Calculated formula: C41 H46 Cl2 F6 Ir N2 P3
• SMILES: [Ir]12345([P](CCn6c([n+](cc6)CC[P]1(c1ccccc1)c1ccccc1)C2)(c1ccccc1)c1ccccc1)[CH]1=[CH]3CC[CH]4=[CH]5CC1.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tuning PCP-Ir complexes: the impact of an N-heterocyclic olefin.
• Authors of publication: Iglesias, Manuel; Iturmendi, Amaia; Sanz Miguel, Pablo J.; Polo, Victor; Pérez-Torrente, Jesús J; Oro, Luis A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 62
• Pages of publication: 12431 - 12434
• a: 17.973 ± 0.002 Å
• b: 11.5843 ± 0.0014 Å
• c: 19.988 ± 0.002 Å
• α: 90°
• β: 99.642 ± 0.002°
• γ: 90°
• Cell volume: 4102.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No