Information card for entry 4085829

Structure parameters

• Formula: C108 H90 Ir N9 O0
• Calculated formula: C108 H90 Ir N9
• SMILES: [Ir]123([n]4nc(n(c4c4ccccc14)c1c(cc(cc1C(C)C)c1ccccc1)c1ccccc1)c1ccccc1C)([n]1nc(n(c1c1ccccc21)c1c(cc(cc1C(C)C)c1ccccc1)c1ccccc1)c1ccccc1C)[n]1nc(n(c1c1ccccc31)c1c(cc(cc1C(C)C)c1ccccc1)c1ccccc1)c1ccccc1C
• Title of publication: Highly Quantum Efficient Phosphorescent Sky Blue Emitters Based on Diastereomeric Iridium(III) Complexes of Atropisomeric 5-Aryl-4H-1,2,4-triazole Ligands
• Authors of publication: Feldman, Jerald; Vo, Giang D.; McLaren, Charles D.; Gehret, Troy C.; Park, Kyung-Ho; Meth, Jeffrey S.; Marshall, Will J.; Buriak, Joseph; Bryman, Lois M.; Dobbs, Kerwin D.; Scholz, Thomas H.; Zane, Steve G.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3665
• a: 30.314 ± 0.01 Å
• b: 17.467 ± 0.006 Å
• c: 23.257 ± 0.008 Å
• α: 90°
• β: 110.333 ± 0.006°
• γ: 90°
• Cell volume: 11547 ± 7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0904
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.784
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No