Information card for entry 7128730

Structure parameters

• Formula: C61 H50 Br Cl2 F3 Ir N O8 P2 S
• Calculated formula: C61 H50 Br Cl2 F3 Ir N O8 P2 S
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C(C=C(C=2)c2c[nH]c3c2c(Br)ccc3)=C2C(=C1)CC(C(=O)OC)(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: 12.2728 ± 0.0002 Å
• b: 12.9648 ± 0.0002 Å
• c: 19.7289 ± 0.0003 Å
• α: 92.928 ± 0.001°
• β: 96.042 ± 0.001°
• γ: 109.139 ± 0.001°
• Cell volume: 2936.9 ± 0.08 ų
• Cell temperature: 529 ± 2 K
• Ambient diffraction temperature: 529 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No