Information card for entry 2214746

Structure parameters

• Chemical name: Bis[2-(3-methyl-2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]\ (1,1,1-trifluoro-3-thenoylpropan-2-onato-κ^2^<i>O</i>,<i>O</i>')iridium(III) ethyl acetate solvate
• Formula: C36 H32 F3 Ir N2 O4 S
• Calculated formula: C36 H32 F3 Ir N2 O4 S
• SMILES: [Ir]123(c4c(c5c(ccc[n]25)C)cccc4)(c2ccccc2c2c(C)ccc[n]12)[O]=C(C=C(c1cccs1)O3)C(F)(F)F.CC(=O)OCC
• Title of publication: Bis[2-(3-methyl-2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>](1,1,1-trifluoro-3-thenoylpropan-2-onato-κ^2^<i>O</i>,<i>O</i>')iridium(III) ethyl acetate solvate
• Authors of publication: Li-Ping Han; Bin Li; Jie Liu; Jun Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2031 - m2032
• a: 11.407 ± 0.0008 Å
• b: 12.889 ± 0.001 Å
• c: 12.899 ± 0.002 Å
• α: 68.874 ± 0.001°
• β: 65.149 ± 0.002°
• γ: 78.145 ± 0.001°
• Cell volume: 1601.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes