Information card for entry 7128726

Structure parameters

• Formula: C55 H50 Cl2 F3 Ir O9 P2 S
• Calculated formula: C55 H50 Cl2 F3 Ir O9 P2 S
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C(C=C(C=1)OCC)=C1CC(C(=O)OC)(CC1=C2)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: 11.6181 ± 0.0002 Å
• b: 14.4247 ± 0.0003 Å
• c: 31.3601 ± 0.0008 Å
• α: 90°
• β: 92.474 ± 0.001°
• γ: 90°
• Cell volume: 5250.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No