Information card for entry 7130023

Structure parameters

• Formula: C61 H62 Cl3 N3 O4 S4
• Calculated formula: C61 H62 Cl3 N3 O4 S4
• SMILES: S1c2c(O)c(Sc3c(OCc4nnn(c4)Cc4ccc5ccc6cccc7c6c5c4cc7)c(Sc4c(O)c(Sc5c(O)c1cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c2)C(C)(C)C.ClC(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: 13.168 ± 0.003 Å
• b: 15.978 ± 0.004 Å
• c: 17.17 ± 0.004 Å
• α: 78.706 ± 0.007°
• β: 82.726 ± 0.007°
• γ: 74.748 ± 0.007°
• Cell volume: 3407 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1086
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No