Information card for entry 4106335

Structure parameters

• Formula: C27 H31 F6 Ir N5 P
• Calculated formula: C27 H31 F6 Ir N5 P
• SMILES: [Ir]12([N]#CC)([N]#CC)([N]#CC)=C3N(C=CN3c3c(cc(cc3C2)C)C)c2c(cc(cc2C1)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iridium Complexes of the Doubly Cyclometalated NHC Ligand IMes''
• Authors of publication: Janeth Navarro; Olga Torres; Marta Martín; Eduardo Sola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9738 - 9740
• a: 33.9769 ± 0.0015 Å
• b: 13.1349 ± 0.0006 Å
• c: 13.8166 ± 0.0006 Å
• α: 90 ± 0.001°
• β: 109.442 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 5814.5 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No