Information card for entry 4087859

Structure parameters

• Formula: C64 H65 Cl7 F6 Ir N2 O2 P3
• Calculated formula: C64 H65 Cl7 F6 Ir N2 O2 P3
• SMILES: [Ir]12(C=C(c3c2cccc3)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl.ClC(Cl)Cl.O.O
• Title of publication: Sequential Construction Strategy for Rational Design of Luminescent Iridacycles
• Authors of publication: Xu, Hui; Huang, Zi-Ao; Guo, Xugeng; Yang, Yuhui; Hua, Yuhui; Cao, Zexing; Li, Shunhua; Xia, Haiping
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4229
• a: 13.7086 ± 0.0004 Å
• b: 14.1299 ± 0.0006 Å
• c: 19.5908 ± 0.0006 Å
• α: 81.13 ± 0.003°
• β: 71.438 ± 0.003°
• γ: 67.277 ± 0.004°
• Cell volume: 3316 ± 0.2 ų
• Cell temperature: 172.95 ± 0.1 K
• Ambient diffraction temperature: 172.95 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No