Information card for entry 7126978

Structure parameters

• Formula: C57 H70 Hg I2 O10 S6
• Calculated formula: C57 H70 Hg I2 O10 S6
• Title of publication: Metallosupramolecules of pillar[5]-bis-trithiacrown including a mercury(ii) iodide ion-triplet complex.
• Authors of publication: Shin, Mingyeong; Seo, Sujin; Park, In-Hyeok; Lee, Eunji; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 70
• Pages of publication: 10135 - 10138
• a: 20.1865 ± 0.0004 Å
• b: 15.1666 ± 0.0003 Å
• c: 22.7025 ± 0.0004 Å
• α: 90°
• β: 120.148 ± 0.001°
• γ: 90°
• Cell volume: 6010.4 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No