Information card for entry 7132945

Structure parameters

• Formula: C41.5 H21.5 Cl0.25 N5 O5.5
• Calculated formula: C40.5 H19.5 N4.5 O3
• 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: 12.7611 ± 0.0003 Å
• b: 18.5038 ± 0.0003 Å
• c: 14.1018 ± 0.0003 Å
• α: 90°
• β: 100.643 ± 0.002°
• γ: 90°
• Cell volume: 3272.56 ± 0.12 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No