Information card for entry 4132707

Structure parameters

• Formula: C53 H64 Cl2 Hg O20 S2
• Calculated formula: C53 H64 Cl2 Hg O20 S2
• 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: 15.9151 ± 0.0009 Å
• b: 9.0545 ± 0.0005 Å
• c: 22.8476 ± 0.0013 Å
• α: 90°
• β: 91.173 ± 0.003°
• γ: 90°
• Cell volume: 3291.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No