Information card for entry 7017364

Structure parameters

• Common name: Ir(4-pe-2-ppy)~2~(acac)
• Formula: C43 H31 Ir N2 O2
• Calculated formula: C43 H31 Ir N2 O2
• SMILES: c1(cc[n]2[Ir]34(OC(=CC(=[O]4)C)C)(c4ccccc4c2c1)c1ccccc1c1cc(cc[n]31)C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Two-photon spectroscopy of cyclometalated iridium complexes.
• Authors of publication: Edkins, Robert M.; Bettington, Sylvia L.; Goeta, Andrés E; Beeby, Andrew
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 47
• Pages of publication: 12765 - 12770
• a: 21.657 ± 0.0005 Å
• b: 10.5169 ± 0.0002 Å
• c: 15.1507 ± 0.0003 Å
• α: 90°
• β: 105.478 ± 0.001°
• γ: 90°
• Cell volume: 3325.64 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No