Information card for entry 7128728

Structure parameters

• Formula: C60 H52 Cl2 F3 Ir O8 P2 S2
• Calculated formula: C60 H52 Cl2 F3 Ir O8 P2 S2
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C(C=C(C=2)Sc2ccc(C)cc2)=C2C(=C1)CC(C2)(C(=O)OC)C(=O)OC)C#[O].S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Carbolong chemistry: nucleophilic aromatic substitution of a triflate functionalized iridapentalene.
• Authors of publication: Li, Jinhua; Lu, Zhengyu; Hua, Yuhui; Chen, Dafa; Xia, Haiping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 68
• Pages of publication: 8464 - 8467
• a: 11.8748 ± 0.0009 Å
• b: 15.7834 ± 0.0011 Å
• c: 16.8217 ± 0.0011 Å
• α: 66.142 ± 0.003°
• β: 82.914 ± 0.003°
• γ: 83.728 ± 0.003°
• Cell volume: 2855.2 ± 0.4 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 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: 0.0299
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No