Information card for entry 4309519

Structure parameters

• Formula: C42 H38 F6 Ir N O P2
• Calculated formula: C42 H38 F6 Ir N O P2
• SMILES: [Ir]123([P](CC(O1)(C(F)(F)F)C(F)(F)F)(c1ccccc1)c1ccccc1)([PH](c1ccccc1)c1ccccc1)[C]1(C(=C(C(=C1c1cccc[n]31)C)C)C)=[CH2]2
• Title of publication: Novel η1-N,η2-C,C-Binding Mode between Pyridinyl-Functionalized Cyclopentadienyl Ligands and Iridium
• Authors of publication: Alex S. Ionkin; William J. Marshall
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6244 - 6247
• a: 10.9554 ± 0.0011 Å
• b: 17.2237 ± 0.0017 Å
• c: 20.213 ± 0.002 Å
• α: 90°
• β: 96.322 ± 0.002°
• γ: 90°
• Cell volume: 3790.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No