Information card for entry 2232045

Structure parameters

• Chemical name: (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[5-methoxy-2-\ (naphth[1,2-<i>d</i>][1,3]oxazol-2-yl)phenyl-κ^2^<i>C</i>^1^,\ <i>N</i>]iridium(III)
• Formula: C41 H31 Ir N2 O6
• Calculated formula: C41 H31 Ir N2 O6
• SMILES: [Ir]123(c4cc(ccc4c4oc5ccc6ccccc6c5[n]24)OC)(c2cc(ccc2c2oc4ccc5ccccc5c4[n]32)OC)[O]=C(C)C=C(C)O1
• Title of publication: (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[5-methoxy-2-(naphth[1,2-<i>d</i>][1,3]oxazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
• Authors of publication: Li, Song; Yin, Guo-Jie; Wang, Shi-Min; Zhou, Yuan-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1343
• a: 16.618 ± 0.003 Å
• b: 11.455 ± 0.002 Å
• c: 18.993 ± 0.004 Å
• α: 90°
• β: 114.01 ± 0.03°
• γ: 90°
• Cell volume: 3302.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes