Information card for entry 7128727

Structure parameters

• Formula: C66 H57 F3 Ir N O8 P2 S
• Calculated formula: C66 H57 F3 Ir N O8 P2 S
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C(C=C(C=2)N(Cc2ccccc2)Cc2ccccc2)=C2C(=C1)CC(C(=O)OC)(C2)C(=O)OC)C#[O].S(=O)(=O)([O-])C(F)(F)F
• 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: 11.7694 ± 0.0005 Å
• b: 14.4795 ± 0.0006 Å
• c: 17.2788 ± 0.0007 Å
• α: 99.712 ± 0.002°
• β: 91.494 ± 0.002°
• γ: 95.634 ± 0.002°
• Cell volume: 2885.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0475
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No