Information card for entry 7128731

Structure parameters

• Formula: C61 H51 Cl2 F3 Ir N O9 P2 S
• Calculated formula: C61 H51 Cl2 F3 Ir N O8 P2 S
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(=CC(=CC1=C1C(=C2)CC(C1)(C(=O)OC)C(=O)OC)c1c2ccccc2[nH]c1)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: 13.3075 ± 0.0004 Å
• b: 14.237 ± 0.0005 Å
• c: 14.8738 ± 0.0005 Å
• α: 87.574 ± 0.001°
• β: 78.577 ± 0.001°
• γ: 86.178 ± 0.001°
• Cell volume: 2754.79 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No