Information card for entry 4064149

Structure parameters

• Formula: C30.5 H30 Cl F12 Ir N3 P2
• Calculated formula: C30.5 H30 Cl F12 Ir N3 P2
• SMILES: [Ir]12345([CH]6=[CH]1c1c([CH]2=[CH]3c2c6cccc2)cccc1)[n]1c(cccc1C)C[NH]5Cc1cccc(C)[n]41.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• 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: 21.5483 ± 0.0009 Å
• b: 16.7416 ± 0.0007 Å
• c: 20.9573 ± 0.0008 Å
• α: 90°
• β: 110.52 ± 0.002°
• γ: 90°
• Cell volume: 7080.7 ± 0.5 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: 0.0517
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No