Information card for entry 7236934

Structure parameters

• Chemical name: (pthpy)2Iracac
• Formula: C31 H23 Ir N2 O2 S2
• Calculated formula: C31 H23 Ir N2 O2 S2
• Title of publication: A novel furo[3,2-c]pyridine-based iridium complex for high-performance organic light-emitting diodes with over 30% external quantum efficiency
• Authors of publication: Yan, Zhimin; Wang, Yanping; Wang, Jiaxiu; Wang, Yue; Ding, Junqiao; Wang, Lixiang
• Journal of publication: J. Mater. Chem. C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 39
• Pages of publication: 10122
• a: 10.4155 ± 0.0005 Å
• b: 17.9067 ± 0.0008 Å
• c: 14.6999 ± 0.0007 Å
• α: 90°
• β: 109.685 ± 0.001°
• γ: 90°
• Cell volume: 2581.4 ± 0.2 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 2 K
• Number of distinct elements: 6
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No