Information card for entry 2224790

Structure parameters

• Chemical name: <i>mer</i>-Bis[3,5-difluoro-2-(2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]{5- (2-pyridyl-κ<i>N</i>)-3-[3-(4-vinylbenzyloxy)phenyl]-1,2,4-triazol-1- ido}iridium(III) methanol solvate
• Formula: C45 H33 F4 Ir N6 O2
• Calculated formula: C45 H33 F4 Ir N6 O2
• Title of publication: <i>mer</i>-Bis[3,5-difluoro-2-(2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]{5-(2-pyridyl-κ<i>N</i>)-3-[3-(4-vinylbenzyloxy)phenyl]-1,2,4-triazol-1-ido}iridium(III) methanol solvate
• Authors of publication: Jones, Peter G.; Debeaux, Marc; Weinkauf, Andreas; Hopf, Henning; Kowalsky, Wolfgang; Johannes, Hans-Hermann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: m66 - m67
• a: 9.8934 ± 0.0001 Å
• b: 12.3039 ± 0.0002 Å
• c: 16.8933 ± 0.0003 Å
• α: 81.7429 ± 0.0014°
• β: 83.2858 ± 0.0011°
• γ: 69.9647 ± 0.0014°
• Cell volume: 1906.82 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes