Information card for entry 2239026

Structure parameters

• Chemical name: (5-Methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)bis[2-(4-methylpyridin-2-yl-κ<i>N</i>)-3,5-bis(trifluoromethyl)phenyl-κ<i>C</i>^1^]iridium(III) chloroform hemisolvate
• Formula: C34.5 H21.5 Cl1.5 F12 Ir N4 O2
• Calculated formula: C34 H21 F12 Ir N4 O2
• SMILES: [Ir]123([n]4ccc(cc4c4c1cc(cc4C(F)(F)F)C(F)(F)F)C)([n]1ccc(cc1c1c2cc(cc1C(F)(F)F)C(F)(F)F)C)[n]1cc(ncc1C(=O)O3)C
• Title of publication: (5-Methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)bis[2-(4-methylpyridin-2-yl-κ<i>N</i>)-3,5-bis(trifluoromethyl)phenyl-κ<i>C</i>^1^]iridium(III) chloroform hemisolvate
• Authors of publication: Kim, Young-Inn; Song, Young-Kwang; Kang, Sung Kwon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: m34
• a: 11.0949 ± 0.0003 Å
• b: 12.3669 ± 0.0004 Å
• c: 14.2892 ± 0.0004 Å
• α: 94.399 ± 0.003°
• β: 110.888 ± 0.001°
• γ: 102.695 ± 0.002°
• Cell volume: 1760.93 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes