Information card for entry 2243350

Structure parameters

• Chemical name: Di-μ~2~-cyanato-bis{bis[9,9-dihexyl-2-(5-methoxypyridin-2-yl)-9<i>H</i>-fluoren-1-yl]iridium} pentane monosolvate
• Formula: C131 H164 Ir2 N6 O6
• Calculated formula: C126 H152 Ir2 N6 O6
• Title of publication: Phosphorescent mono- and diiridium(III) complexes cyclometalated by fluorenyl- or phenyl-pyridino ligands with bulky substituents, as prospective OLED dopants
• Authors of publication: M'hamedi, Ahmed; Batsanov, Andrei S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 392 - 399
• a: 38.976 ± 0.006 Å
• b: 21.615 ± 0.003 Å
• c: 28.759 ± 0.004 Å
• α: 90°
• β: 108.92 ± 0.003°
• γ: 90°
• Cell volume: 22919 ± 6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1809
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes