Information card for entry 4325742

Structure parameters

• Formula: C40 H61 Br2 Cl K2 N24 O20
• Calculated formula: C40 H44 Br2 Cl K2 N24 O20
• Title of publication: Difference of Coordination between Alkali- and Alkaline-Earth-Metal Ions to a Symmetrical α,α',δ,δ'-Tetramethylcucurbit[6]uril
• Authors of publication: Wen-Jian Chen; Da-Hai Yu; Xin Xiao; Yun-Qian Zhang; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao; Gang Wei
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6956 - 6964
• a: 22.0414 ± 0.0017 Å
• b: 31.67 ± 0.003 Å
• c: 32.949 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23000 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2652
• Weighted residual factors for all reflections included in the refinement: 0.2774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No