Information card for entry 7128729

Structure parameters

• Formula: C64 H53 F3 Ir N O8 P2 S
• Calculated formula: C64 H53 F3 Ir N O8 P2 S
• 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: 12.2983 ± 0.0006 Å
• b: 21.2345 ± 0.0011 Å
• c: 23.5769 ± 0.0013 Å
• α: 90°
• β: 95.003 ± 0.003°
• γ: 90°
• Cell volume: 6133.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No