Information card for entry 4064148

Structure parameters

• Formula: C34 H39 F6 Ir N3 O P
• Calculated formula: C34 H39 F6 Ir N3 O P
• SMILES: [Ir]12345([CH]6=[CH]3c3c([CH]2=[CH]1c1ccccc61)cccc3)[n]1c(cccc1C)C[NH]5Cc1cccc(C)[n]41.[P](F)(F)(F)(F)(F)[F-].CCOCC
• Title of publication: Open-Shell Organometallic [MII(dbcot(bislutidylamine)]2+Complexes (M = Rh, Ir): Unexpected Base-Assisted Reduction of the Metal Instead of Amine Ligand Deprotonation
• Authors of publication: Dzik, Wojciech I.; Fuente Arruga, Luis; Siegler, Maxime A.; Spek, Anthony L.; Reek, Joost N. H.; de Bruin, Bas
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1902
• a: 9.2911 ± 0.0004 Å
• b: 20.4418 ± 0.0009 Å
• c: 17.3595 ± 0.0007 Å
• α: 90°
• β: 98.599 ± 0.002°
• γ: 90°
• Cell volume: 3260 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No