Information card for entry 4325740

Structure parameters

• Formula: C40 H72 Br2 N24 Na O25.5
• Calculated formula: C40 H44 Br2 N24 Na O19
• SMILES: [OH2][Na]1([OH2])([O]=C2N3C4C5N2CN2C(N6C7(C2(C)N2CN5C(N4CN4C5C8N(CN9C(N%10CN%11C(N%12C%13C%11N(C(N%13CN%11C%13C(N(C6)C(N%13C%12)=O)N(CN7C2=O)C%11=O)=O)CN2C%10(C9(C)N(C2=O)CN8C4=O)C)=O)=O)C(N5C3)=O)=O)C)=[O]1)([OH2])[OH2].[Br-].[Br-].O.O.O
• 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: 23.0629 ± 0.0016 Å
• b: 31.7424 ± 0.0016 Å
• c: 32.528 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23813 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1243
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.267
• Weighted residual factors for all reflections included in the refinement: 0.2914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No