Information card for entry 4063845

Structure parameters

• Formula: C32 H41 Cl F6 Ir2 N5 P
• Calculated formula: C32 H41 Cl F6 Ir2 N5 P
• SMILES: [Ir]12345(Cl)([n]6ccccc6C[N]61[Ir]178([n]9ccccc9C26)[CH]2=[CH]1CC[CH]7=[CH]8CC2)[CH]1=[CH]3CC[CH]4=[CH]5CC1.[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Binuclear [(cod)(Cl)Ir(bpi)Ir(cod)]+for Catalytic Water Oxidation
• Authors of publication: Dzik, Wojciech I.; Calvo, Sara E.; Reek, Joost N. H.; Lutz, Martin; Ciriano, Miguel A.; Tejel, Cristina; Hetterscheid, Dennis G. H.; de Bruin, Bas
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 372
• a: 11.3767 ± 0.0004 Å
• b: 12.2208 ± 0.0005 Å
• c: 13.9557 ± 0.0006 Å
• α: 102.708 ± 0.001°
• β: 99.606 ± 0.002°
• γ: 111.486 ± 0.001°
• Cell volume: 1694.53 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0148
• Residual factor for significantly intense reflections: 0.0137
• Weighted residual factors for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.0324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No