Information card for entry 7130024

Structure parameters

• Formula: C60 H63 Cl2 N4 O4 S4
• Calculated formula: C60 H63 Cl2 N4 O4 S4
• SMILES: c1(c2cc(cc1Sc1c(c(cc(c1)C(C)(C)C)Sc1cc(cc(c1O)Sc1c(c(cc(c1)C(C)(C)C)S2)O)C(C)(C)C)O)C(C)(C)C)OCn1c[n+](Cc2c3ccc4cccc5ccc(cc2)c3c45)nn1.C(Cl)Cl
• Title of publication: Highly selective recognition of the Al(ClO4)3 molecule by a mono-pyrene substituted thiacalix[4]arene chemosensor
• Authors of publication: Jin, Zongwen; Zhao, Jiang-Lin; Xuan, Shuguang; Chen, Yan; Chen, Kai; Redshaw, Carl
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.6599 ± 0.0017 Å
• b: 15.397 ± 0.002 Å
• c: 15.955 ± 0.002 Å
• α: 73.023 ± 0.006°
• β: 69.682 ± 0.005°
• γ: 71.576 ± 0.005°
• Cell volume: 2922.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No