Information card for entry 1513804

Structure parameters

• Formula: C68 H84.5 N4 O30.25 S4
• Calculated formula: C68 H68 N4 O30.25 S4
• SMILES: [O-]S(=O)(=O)c1ccc2c3c1c(OCCOCCOCCOCCOc1ccc(c4c(OCCOCCOCCOCCO2)ccc(c14)S(=O)(=O)[O-])S(=O)(=O)[O-])ccc3S(=O)(=O)[O-].C[n+]1cc2ccc3c4c2c(c1)ccc4c[n+](c3)C.C[n+]1cc2ccc3c4c2c(c1)ccc4c[n+](c3)C.O.O.O.O.O.O.O.O.O
• Title of publication: Thermodynamics and Structures of Complexation between Tetrasulfonated 1,5-Dinaphtho-38-crown-10 and Diquaternary Salts in Aqueous Solution.
• Authors of publication: Zhang, Ying-Ming; Wang, Ze; Chen, Ling; Song, Hai-Bin; Liu, Yu
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 9
• Pages of publication: 2433 - 2441
• a: 8.3143 ± 0.0017 Å
• b: 14.653 ± 0.003 Å
• c: 30.316 ± 0.006 Å
• α: 77.39 ± 0.03°
• β: 89.28 ± 0.03°
• γ: 87.12 ± 0.03°
• Cell volume: 3599.7 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No