Information card for entry 4507833

Structure parameters

• Formula: C52 H86 Br2 N26 Na2 O35
• Calculated formula: C52 H86 Br2 N26 Na2 O35
• SMILES: C1N2C(=O)N3CN4C5C6N7CN8C(=O)N9CN%10C%11(N(CN%12C9C8N(C%12=O)CN6C4=O)C(=O)N4C%11(N(CN6C8C9N(CN%11C(=O)N1C1N(CN%12C(=O)N(C3(C)C2%12C)CN5C7=O)C(=O)N(C%111)CN9C6=O)C(=O)N8C4)C%10=O)C)C.O=N(=O)c1ccc(cc1)O.[Br-].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].N(=O)(c1ccc(cc1)O)=O.[Br-]
• Title of publication: A Dihalide‒Decahydrate Cluster of [X2(H2O)10]2‒in a Supramolecular Architecture of {[Na2(H2O)6(H2O@TMEQ[6])]·2(C6H5NO3)}X2(H2O)10(TMEQ[6] = α,α′,δ,δ′-Tetramethylcucurbit[6]uril; X = Cl, Br)
• Authors of publication: Chen, Wen-jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2507
• a: 11.9767 ± 0.0003 Å
• b: 24.3621 ± 0.0007 Å
• c: 12.6637 ± 0.0003 Å
• α: 90°
• β: 101.163 ± 0.003°
• γ: 90°
• Cell volume: 3625.08 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2138
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No