Information card for entry 4064150

Structure parameters

• Formula: C30 H45 F6 Ir N3 P
• Calculated formula: C30 H45 F6 Ir N3 P
• SMILES: [IrH]123([CH]4=[CH]1CCCCCC4)(C1=CCCCCCC1)[n]1c(cccc1C)C[NH]3Cc1cccc(C)[n]21.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.5523 ± 0.0007 Å
• b: 16.2517 ± 0.0005 Å
• c: 20.1842 ± 0.0007 Å
• α: 90°
• β: 97.861 ± 0.002°
• γ: 90°
• Cell volume: 3104 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No