Information card for entry 7117557

Structure parameters

• Formula: C36 H40 Cl6 F6 Ir N2 O P3
• Calculated formula: C36 H40 Cl6 F6 Ir N2 O P3
• SMILES: [IrH2]12([P](CCn3c([n+](cc3)CC[P]1(c1ccccc1)c1ccccc1)C2)(c1ccccc1)c1ccccc1)C#[O].[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl.ClCCl
• 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: 11.5979 ± 0.0006 Å
• b: 18.5435 ± 0.001 Å
• c: 20.1876 ± 0.0011 Å
• α: 90°
• β: 104 ± 0.001°
• γ: 90°
• Cell volume: 4212.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No