Information card for entry 4310248

Structure parameters

• Formula: C26 H34 Cl2 F6 Ir N6 P
• Calculated formula: C26 H34 Cl2 F6 Ir N6 P
• SMILES: [Ir]12(Cl)([n]3c(CN4C=2N(CCCC)C=C4)cccc3)(=C2N(Cc3[n]1cccc3)C=CN2CCCC)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Coordination Versatility of Pyridine-Functionalized N-Heterocyclic Carbenes: A Detailed Study of the Different Activation Procedures. Characterization of New Rh and Ir Compounds and Study of Their Catalytic Activity
• Authors of publication: Elena Mas-Marzá; Mercedes Sanaú; Eduardo Peris
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9961 - 9967
• a: 9.3595 ± 0.0004 Å
• b: 16.3229 ± 0.0007 Å
• c: 20.7536 ± 0.001 Å
• α: 90°
• β: 91.445 ± 0.001°
• γ: 90°
• Cell volume: 3169.6 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1109
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No