Information card for entry 4507834

Structure parameters

• Formula: C88 H108 F2 N32 Na2 O48
• Calculated formula: C88 H108 F2 N32 Na2 O48
• SMILES: [F-].Oc1ccc(N(=O)=O)cc1.Oc1ccc(N(=O)=O)cc1.O=N(=O)c1ccc(O)cc1.[Na]12([O]=C3N4C5N6C(=O)N7CN8C9(N(C(=O)N%10C9(N(CN9C%11N(C(=O)N%12C%11N%11C9=[O][Na]9([O]=C%13N(C%14N(C(=O)N%15CN%16C%17(N(C(=O)N%18C%17(N(CN%17C(=[O]1)N(C1N(C6)C(=O)N(C%171)C%18)C4)C%16=O)C)CN%13C%14%15)C)C%12)C%11)([O]=N(=[O]9)c1ccc(O)cc1)([OH2])([OH2])[OH2])C%10)C8=O)C)CN3C57)C)([O]=N(=[O]2)c1ccc(O)cc1)([OH2])([OH2])[OH2].O.O.O.[F-].Oc1ccc(N(=O)=O)cc1.Oc1ccc(N(=O)=O)cc1.O=N(=O)c1ccc(O)cc1.O.O.O
• 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: 11.538 ± 0.002 Å
• b: 15.625 ± 0.003 Å
• c: 16.875 ± 0.003 Å
• α: 116.83 ± 0.03°
• β: 105.51 ± 0.03°
• γ: 91.18 ± 0.03°
• Cell volume: 2580.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No