Information card for entry 7110227

Structure parameters

• Formula: C60 H42 B F12 Ir N6
• Calculated formula: C60 H42 B F12 Ir N6
• SMILES: [Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2[n]1[nH]cc2)[n]1ccccc1c1ccccc31.[B-](c1ccc(cc1)C(F)(F)F)(c1ccc(cc1)C(F)(F)F)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F.N#CC
• Title of publication: Increased phosphorescent quantum yields of cationic iridium(III) complexes by wisely controlling the counter anions
• Authors of publication: Dongxin Ma; Lian Duan; Yongge Wei; Lei He; Liduo Wang; Yong Qiu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 530
• a: 12.88 ± 0.003 Å
• b: 13.731 ± 0.003 Å
• c: 17.199 ± 0.003 Å
• α: 77.2 ± 0.03°
• β: 85.04 ± 0.03°
• γ: 63.44 ± 0.03°
• Cell volume: 2652.8 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No