Information card for entry 7132946

Structure parameters

• Formula: C81.46 H39.92 Cl0.92 N9 O6
• Calculated formula: C81.461 H39.922 Cl0.922 N9 O6
• Title of publication: A calix[3]carbazole-based cavitand: synthesis, structure and its complexation with fullerenes.
• Authors of publication: Zhang, Fan; Du, Xu-Sheng; Song, Kui-Zhu; Han, Ying; Lu, Hai-Yan; Chen, Chuan-Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 37
• Pages of publication: 4962 - 4965
• a: 30.8326 ± 0.0016 Å
• b: 13.5754 ± 0.0007 Å
• c: 31.1005 ± 0.0015 Å
• α: 90°
• β: 106.96 ± 0.006°
• γ: 90°
• Cell volume: 12451.4 ± 1.2 ų
• Cell temperature: 169.98 ± 0.1 K
• Ambient diffraction temperature: 169.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1954
• Residual factor for significantly intense reflections: 0.121
• Weighted residual factors for significantly intense reflections: 0.274
• Weighted residual factors for all reflections included in the refinement: 0.3023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.532
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No