Information card for entry 7701262

Structure parameters

• Formula: C66 H55 Cl2 Ir N4 O2
• Calculated formula: C66 H55 Cl2 Ir N4 O2
• Title of publication: Synthesis, X-ray structure, photophysical properties, and theoretical studies of six-membered cyclometalated iridium(iii) complexes: revisiting Ir(pnbi)₂(acac).
• Authors of publication: Yamada, Kie; Mori, Hirotoshi; Sugaya, Tomoaki; Tadokoro, Makoto; Maeba, Junichi; Nozaki, Koichi; Haga, Masa-Aki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 40
• Pages of publication: 15212 - 15219
• a: 15.1126 ± 0.0019 Å
• b: 20.493 ± 0.003 Å
• c: 18.69 ± 0.002 Å
• α: 90°
• β: 99.009 ± 0.002°
• γ: 90°
• Cell volume: 5716.9 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No