Information card for entry 2243348

Structure parameters

• Chemical name: Tris[9,9-dihexyl-2-(5-methoxypyridin-2-yl-κ<i>N</i>)-9<i>H</i>-fluoren-3-yl-κ<i>C</i>^3^]iridium pentane monosolvate
• Formula: C98 H126 Ir N3 O3
• Calculated formula: C98 H126 Ir N3 O3
• 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: 16.488 ± 0.0005 Å
• b: 17.0003 ± 0.0005 Å
• c: 17.0288 ± 0.0005 Å
• α: 91.9252 ± 0.0012°
• β: 97.8137 ± 0.0012°
• γ: 117.349 ± 0.0011°
• Cell volume: 4175.2 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes