Information card for entry 7201485

Structure parameters

• Formula: C39 H35 Ir N4 S2
• Calculated formula: C39 H35 Ir N4 S2
• SMILES: c1ccc2c(c1)sc1c3ccccc3[Ir]34(c5c(c6[n]3c3c(cccc3)s6)cccc5)([n]21)[N](=C(c1ccccc1)N4C(C)C)C(C)C
• Title of publication: Very high-efficiency red-electroluminescence devices based on an amidinate-ligated phosphorescent iridium complex
• Authors of publication: Peng, Tai; Bi, Hai; Liu, Yu; Fan, Yan; Gao, Hongze; Wang, Yue; Hou, Zhaomin
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 43
• Pages of publication: 8072
• a: 8.9808 ± 0.0018 Å
• b: 16.334 ± 0.003 Å
• c: 22.781 ± 0.005 Å
• α: 90°
• β: 90.39 ± 0.03°
• γ: 90°
• Cell volume: 3341.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No