Information card for entry 4028282

Structure parameters

• Formula: C60 H76 N4 Na2 O29 S4
• Calculated formula: C60 H74 N4 Na2 O29 S4
• SMILES: S1(=O)(=O)O[Na]234([O]5c6c7c1ccc(OCCOCC[O]1[Na]89(OS(=O)(=O)c%10ccc(OCCOCC[O]3CC[O]2CC5)c2c%10c([O]8CC[O]9CC1)ccc2S(=O)(=O)[O-])([O]=C1c2c3c(ccc5C(=[O]4)N(CC[N+](C)(C)C)C(=O)c(cc2)c35)C(=O)N1CC[N+](C)(C)C)[OH2])c7c(S(=O)(=O)[O-])cc6)[OH2].O
• Title of publication: Molecular Binding Behaviors of Pyromellitic and Naphthalene Diimide Derivatives by Tetrasulfonated 1,5-Dinaphtho-(3n+8)-crown-n (n= 8, 10) in Aqueous Solution
• Authors of publication: Ling Chen; Ying-Ming Zhang; Li-Hua Wang; Yu Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5357 - 5363
• a: 16.0646 ± 0.0016 Å
• b: 19.1312 ± 0.0018 Å
• c: 14.769 ± 0.0012 Å
• α: 90°
• β: 114.212 ± 0.004°
• γ: 90°
• Cell volume: 4139.8 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1231
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.3177
• Weighted residual factors for all reflections included in the refinement: 0.3289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No