Information card for entry 4106334

Structure parameters

• Formula: C46.5 H45 B Cl3 Ir N2
• Calculated formula: C46.5 H45 B Cl3 Ir N2
• SMILES: [Ir]1234567(=C8N(C=CN8c8c(cc(cc8C2)C)C)c2c(cc(cc2C1)C)C)[c]1([cH]3[cH]4[cH]5[cH]6[cH]71)[B](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.ClCCl
• 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: 11.062 ± 0.004 Å
• b: 13.329 ± 0.005 Å
• c: 13.883 ± 0.005 Å
• α: 89.968 ± 0.006°
• β: 87.718 ± 0.006°
• γ: 74.061 ± 0.006°
• Cell volume: 1966.6 ± 1.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No