Information card for entry 2233874

Structure parameters

• Chemical name: (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[2-(5-methyl-3-phenylpyrazin- 2-yl-κ<i>N</i>^1^)phenyl-κ<i>C</i>^1^]iridium(III)
• Formula: C39 H33 Ir N4 O2
• Calculated formula: C39 H33 Ir N4 O2
• SMILES: [Ir]123(c4c(c5c(c6ccccc6)nc(c[n]15)C)cccc4)(c1c(c4c(c5ccccc5)nc(c[n]24)C)cccc1)OC(=CC(C)=[O]3)C
• Title of publication: (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[2-(5-methyl-3-phenylpyrazin-2-yl-κ<i>N</i>^1^)phenyl-κ<i>C</i>^1^]iridium(III)
• Authors of publication: Ge, Guo-Ping; Li, Chun-Yan; Gu, Cheng-Hao; Li, Mao-He; Xu, Xiao-Nan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m306
• a: 11.078 ± 0.002 Å
• b: 26.021 ± 0.005 Å
• c: 12.155 ± 0.002 Å
• α: 90°
• β: 106.09 ± 0.03°
• γ: 90°
• Cell volume: 3366.6 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes