Information card for entry 7133381

Structure parameters

• Formula: C184 H142 N18 Ni2 O12
• Calculated formula: C184 H142 N18 Ni2 O12
• Title of publication: A H₂@C₆₀¹H NMR probe for sensitively detecting the supramolecular interactions between a molecular tweezer and C₆₀.
• Authors of publication: He, Yixing; Yu, Zhi; Jiang, Yanzi; Zhu, Jinjie; Yao, Selina X.; Liang, Wenjie; Diederich, François; Saunders, Martin; Xu, Hai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 66
• Pages of publication: 8716 - 8719
• a: 31.418 ± 0.002 Å
• b: 40.637 ± 0.003 Å
• c: 19.4953 ± 0.0012 Å
• α: 90°
• β: 117.411 ± 0.003°
• γ: 90°
• Cell volume: 22096 ± 3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1704
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2845
• Weighted residual factors for all reflections included in the refinement: 0.3413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No