Information card for entry 1553970

Structure parameters

• Formula: C64 H100 N4 Na4 O46
• Calculated formula: C64 H84 N4 Na4 O46
• SMILES: [Na]1(OC(=O)COc2cc(c(OCC(=O)[O-])cc2)c2cc(OCC(O[Na]([OH2][Na](OC(=O)COc3cc(c4cc(OCC(O[Na]([OH2]1)([OH2])([OH2])[OH2])=O)ccc4OCC(=O)[O-])c(OCC(=O)[O-])cc3)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])=O)ccc2OCC(=O)[O-])([OH2])([OH2])[OH2].[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.O.O.O.O.O.O.O.O
• Title of publication: Ion-pair electrostatic attraction-enhanced donor‒acceptor interactions between the prototypic 1,4-dialkoxybenzene-viologen binding mode in water
• Authors of publication: Zhang, Yao; Yu, Shang-Bo; Yang, Bo; Wang, Hui; Zhang, Dan-Wei; Li, Zhan-Ting
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 1039
• a: 29.1539 ± 0.0005 Å
• b: 14.0671 ± 0.0003 Å
• c: 24.2333 ± 0.0007 Å
• α: 90°
• β: 126.156 ± 0.001°
• γ: 90°
• Cell volume: 8024.4 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.2954
• Weighted residual factors for all reflections included in the refinement: 0.3094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No