Information card for entry 7132948

Structure parameters

• Formula: C163 H47 Cl4 N9 O6
• Calculated formula: C163 H47 Cl4 N9 O6
• SMILES: Clc1ccccc1Cl.Clc1ccccc1Cl.O1c2cc(c(cc2Oc2c3Cc4cc5c6cc7Cc8cc9c%10cc%11Cc%12cc%13c(c3)c(n(c%13cc%12Oc3c(Oc%11cc%10n(c9cc8Oc8c(Oc7cc6n(c5cc14)c1ccccc1)cc(c(c8)C#N)C#N)c1ccccc1)cc(c(c3)C#N)C#N)c1ccccc1)c2)C#N)C#N.c12c3c4c5c6c7c3c3c8c9c%10c%11c%12c%13c%14c%11c%11c%15c%10c(c%10c%16c%17c%18c%19c%20c%17c%17c(c%15%16)c%11c%11c%15c%17c%16c%20c%17c%20c%21c%22c%23c%24c%25c(c%16c%17%23)c%15c(c%14%11)c%11c%25c%14c(c(c3c1c%14c%24c%22c2c4c%21c(c5c%18c6%10)c%19%20)c8%12)c%13%11)c79
• 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: 26.5926 ± 0.0007 Å
• b: 32.943 ± 0.0007 Å
• c: 30.1206 ± 0.0012 Å
• α: 90°
• β: 113.007 ± 0.004°
• γ: 90°
• Cell volume: 24288 ± 1.5 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.2002
• Residual factor for significantly intense reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.2615
• Weighted residual factors for all reflections included in the refinement: 0.2962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.395
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No