Information card for entry 4132706

Structure parameters

• Formula: C53 H64 O12 S2
• Calculated formula: C53 H64 O12 S2
• SMILES: O1CCSCCOCCOCCSCCOc2c3cc1c(c2)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)C3
• Title of publication: pseudo[1]Catenane-Type Pillar[5]thiacrown Whose Planar Chiral Inversion is Triggered by Metal Cation and Controlled by Anion.
• Authors of publication: Lee, Eunji; Ju, Huiyeong; Park, In-Hyeok; Jung, Jong Hwa; Ikeda, Mari; Kuwahara, Shunsuke; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9669 - 9677
• a: 12.5633 ± 0.0002 Å
• b: 18.6928 ± 0.0003 Å
• c: 41.9876 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9860.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No