Information card for entry 1513805

Structure parameters

• Formula: C64 H90 N4 O34 S4
• Calculated formula: C64 H66 N4 O34 S4
• SMILES: c1cc2ccc3c4c2[n+](c1)CC[n+]4ccc3.c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4.[O-]S(=O)(=O)c1ccc2c3c1c(OCCOCCOCCOCCOc1ccc(c4c(OCCOCCOCCOCCO2)ccc(c14)S(=O)(=O)[O-])S(=O)(=O)[O-])ccc3S(=O)(=O)[O-].O.O.O.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: 31.15 ± 0.006 Å
• b: 16.287 ± 0.003 Å
• c: 14.681 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7448 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No