Information card for entry 4087853

Structure parameters

• Formula: C75 H60 B Cl5 F4 Ir O P3
• Calculated formula: C75 H60 B Cl5 F4 Ir O P3
• SMILES: [IrH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(C#[O])/C=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)\c1c2ccc3c4c(ccc(c24)cc1)ccc3.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• 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: 13.2622 ± 0.0003 Å
• b: 14.0524 ± 0.0003 Å
• c: 17.8676 ± 0.0003 Å
• α: 94.121 ± 0.002°
• β: 91.331 ± 0.002°
• γ: 96.71 ± 0.002°
• Cell volume: 3296.87 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0468
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No