Information card for entry 2241941

Structure parameters

• Chemical name: <i>fac</i>-[2-(4-Methyl-5-phenylpyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]bis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
• Formula: C40 H30 Ir N3
• Calculated formula: C40 H30 Ir N3
• SMILES: [Ir]123([n]4ccccc4c4ccccc14)([n]1c(c4c2cccc4)cc(c(c2ccccc2)c1)C)[n]1ccccc1c1c3cccc1
• Title of publication: Crystal structure of <i>fac</i>-[2-(4-methyl-5-phenylpyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]bis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
• Authors of publication: Lee, Chi-Heon; Moon, Suk-Hee; Park, Ki-Min; Kang, Youngjin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1768 - 1770
• a: 19.8293 ± 0.0003 Å
• b: 8.6464 ± 0.0001 Å
• c: 18.1551 ± 0.0003 Å
• α: 90°
• β: 106.715 ± 0.001°
• γ: 90°
• Cell volume: 2981.21 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes