Information card for entry 4516189

Structure parameters

• Formula: C49 H52 Ir N5 O2
• Calculated formula: C49 H52 Ir N5 O2
• SMILES: [Ir]123(OC(=O)c4[n]1ccc(c4)C)([n]1c(n(c4c(C(C)C)cccc4C(C)C)cc1)c1c3cccc1)[n]1c(n(cc1)c1c(cccc1C(C)C)C(C)C)c1c2cccc1
• Title of publication: Bis(arylimidazole) Iridium Picolinate Emitters and Preferential Dipole Orientation in Films.
• Authors of publication: Huckaba, Aron J.; Senes, Alessia; Aghazada, Sadig; Babaei, Azin; Meskers, Stefan C. J.; Zimmermann, Iwan; Schouwink, Pascal; Gasilova, Natalia; Janssen, René A J; Bolink, Henk J.; Nazeeruddin, Mohammad Khaja
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 2673 - 2682
• a: 18.644 ± 0.003 Å
• b: 8.9321 ± 0.0013 Å
• c: 25.915 ± 0.004 Å
• α: 90°
• β: 96.994 ± 0.005°
• γ: 90°
• Cell volume: 4283.5 ± 1.1 ų
• Cell temperature: 99.69 K
• Ambient diffraction temperature: 99.69 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No