Information card for entry 1508266

Structure parameters

• Formula: C48 H80.8 N4 O32.4 S4
• Calculated formula: C48 H56 N4 O32.4 S4
• SMILES: S(=O)(=O)([O-])c1c2OCCOCCOCCOc3cc(OCCOCCOCCOc(c2)c(S(=O)(=O)[O-])c1)c(S(=O)(=O)[O-])cc3S(=O)(=O)[O-].[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.O.O.O.O.O
• Title of publication: Molecular Binding Behaviors between Tetrasulfonated Bis(m-phenylene)-26-crown-8 and Bispyridinium Guests in Aqueous Solution.
• Authors of publication: Chen, Ling; Zhang, Ying-Ming; Liu, Yu
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 31
• Pages of publication: 9500 - 9506
• a: 14.825 ± 0.002 Å
• b: 19.659 ± 0.003 Å
• c: 21.761 ± 0.004 Å
• α: 90°
• β: 95.97 ± 0.004°
• γ: 90°
• Cell volume: 6307.7 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.1467
• Residual factor for significantly intense reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.3113
• Weighted residual factors for all reflections included in the refinement: 0.3352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No