Information card for entry 2231689

Structure parameters

• Chemical name: (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[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: C39 H27 Ir N2 O4
• Calculated formula: C39 H27 Ir N2 O4
• SMILES: [Ir]123(c4ccccc4c4oc5ccc6ccccc6c5[n]14)([n]1c(oc4ccc5ccccc5c14)c1c3cccc1)OC(=CC(=[O]2)C)C
• Title of publication: (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[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: Yin, Guojie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1305
• a: 16.64 ± 0.003 Å
• b: 17.384 ± 0.003 Å
• c: 21.461 ± 0.004 Å
• α: 90°
• β: 95.026 ± 0.002°
• γ: 90°
• Cell volume: 6184.1 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes