Information card for entry 7016711

Structure parameters

• Common name: Ir(fppy)(ppy)(acac)
• Formula: C28 H23 Ir N2 O3
• Calculated formula: C28 H23 Ir N2 O3
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cc(cc2)C=O)cccc1
• Title of publication: The synthesis and photophysics of tris-heteroleptic cyclometalated iridium complexes.
• Authors of publication: Edkins, Robert M.; Wriglesworth, Alisdair; Fucke, Katharina; Bettington, Sylvia L.; Beeby, Andrew
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 38
• Pages of publication: 9672 - 9678
• a: 11.4809 ± 0.0003 Å
• b: 9.689 ± 0.0003 Å
• c: 20.4035 ± 0.0006 Å
• α: 90°
• β: 92.427 ± 0.001°
• γ: 90°
• Cell volume: 2267.62 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No