Information card for entry 2242640

Structure parameters

• Common name: 18062zz
• Chemical name: Bis[2-(4-<i>tert</i>-butylpyridin-2-yl)-3,5-difluorophenyl-κ^2^<i>N</i>,<i>C</i>^1^](picolinato-κ^2^<i>N</i>,<i>O</i>)iridium(III)
• Formula: C36 H32 F4 Ir N3 O2
• Calculated formula: C36 H32 F4 Ir N3 O2
• SMILES: [Ir]123(c4cc(F)cc(F)c4c4cc(cc[n]14)C(C)(C)C)(c1cc(F)cc(F)c1c1cc(cc[n]21)C(C)(C)C)OC(=O)c1cccc[n]31
• Title of publication: The crystal structure of bis{3,5-difluoro-2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl}(picolinato)iridium(III) and its 4-<i>tert</i>-butylpyridin-2-yl analogue
• Authors of publication: Sanner, Robert D.; Young, Jr, Victor G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1467 - 1470
• a: 14.7519 ± 0.0007 Å
• b: 14.4121 ± 0.0007 Å
• c: 18.5425 ± 0.0008 Å
• α: 90°
• β: 104.776 ± 0.0019°
• γ: 90°
• Cell volume: 3811.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes