Information card for entry 4504848

Structure parameters

• Formula: C72 H74 N4 Na O25.5 S8
• Calculated formula: C72 H65 N4 Na O25.5 S8
• SMILES: [n+]1(ccc(cc1)c1cc[n+](cc1)Cc1ccccc1)Cc1ccccc1.[n+]1(ccc(cc1)c1cc[n+](cc1)Cc1ccccc1)Cc1ccccc1.[O-]S(=O)(=O)c1cc2Sc3cc(cc(Sc4cc(cc(c4O)Sc4cc(S(=O)(=O)[O-])cc(Sc(c1)c2O)c4O)S(=O)(=O)[O-])c3[O-])S(=O)(=O)[O-].[Na]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O
• Title of publication: Layered Assembly Formed by Benzyl Viologen andp-Sulfonatothiacalix[4]arene and Their Complexation Thermodynamics
• Authors of publication: Liu, Yu; Wang, Hao; Zhang, Heng-Yi; Wang, Li-Hua
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 231
• a: 15.099 ± 0.004 Å
• b: 35.962 ± 0.01 Å
• c: 14.662 ± 0.004 Å
• α: 90°
• β: 102.29 ± 0.005°
• γ: 90°
• Cell volume: 7779 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1602
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No