Information card for entry 7201956

Structure parameters

• Formula: C66 H48 Cl3 Ir N6 O3
• Calculated formula: C66 H48 Cl3 Ir N6 O3
• SMILES: [Ir]123(c4c(c5c6ccccc6c(n[n]15)Oc1c(cccc1C)C)ccc(Cl)c4)(c1c(c4c5ccccc5c(n[n]24)Oc2c(cccc2C)C)ccc(Cl)c1)c1c(c2c4ccccc4c(n[n]32)Oc2c(cccc2C)C)ccc(Cl)c1
• Title of publication: Nearly 100% internal phosphorescence efficiency in a polymer light-emitting diode using a new iridium complex phosphor
• Authors of publication: Tong, Bihai; Mei, Qunbo; Wang, Shuanjin; Fang, Yuan; Meng, Yuezhong; Wang, Biao
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2008
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 1636
• a: 15.6727 ± 0.0019 Å
• b: 20.528 ± 0.002 Å
• c: 17.462 ± 0.002 Å
• α: 90°
• β: 91.444 ± 0.002°
• γ: 90°
• Cell volume: 5616.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No