Information card for entry 7132947

Structure parameters

• Formula: C153 H47 Cl4 N9 O6
• Calculated formula: C153 H47 Cl4 N9 O6
• SMILES: Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.O1c2c(Oc3c4Cc5cc6c7c(n(c8ccccc8)c6cc15)cc1Oc5c(Oc6c(cc8c9cc%10c(Oc%11c(Oc%12cc%13n(c(c(c%13cc%12C%10)c4)c3)c3ccccc3)cc(C#N)c(C#N)c%11)cc9n(c8c6)c3ccccc3)Cc1c7)cc(c(C#N)c5)C#N)cc(C#N)c(C#N)c2.c12c3c4c5c6c1c1c7c8c6c6c5c5c9c%10c6c6c8c8c%11c%12c6c%10c6c%10c%12c%12c%11c%11c%13c%14c%12c%12c%15c%16c%17c(c%10%12)c6c9c6c5c4c4c3c3c5c2c1c(c%11c78)c%13c5c(c%14%15)c3c%16c4c%176
• 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: 13.0791 ± 0.0004 Å
• b: 32.0488 ± 0.0009 Å
• c: 27.0224 ± 0.0009 Å
• α: 90°
• β: 94.916 ± 0.003°
• γ: 90°
• Cell volume: 11285.3 ± 0.6 ų
• Cell temperature: 169.98 ± 0.1 K
• Ambient diffraction temperature: 169.98 ± 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: 0.1961
• Residual factor for significantly intense reflections: 0.1425
• Weighted residual factors for significantly intense reflections: 0.4056
• Weighted residual factors for all reflections included in the refinement: 0.4366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.512
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No