Information card for entry 7152727

Structure parameters

• Formula: C67 H109 N12 O12.5 S1.5
• Calculated formula: C67 H108.5 N12 O12.5 S1.5
• SMILES: S(=O)(=O)([O-])[O-].S(=O)(C)C.O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)N[C@@H]2CCCC[C@H]2NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A bis-bisurea receptor with the R,R-cyclohexane-1,2-diamino spacer for phosphate and sulfate ions.
• Authors of publication: Wei, Meiying; Wu, Biao; Zhao, Lei; Zhang, Hui; Li, Shaoguang; Zhao, Yanxia; Yang, Xiao-Juan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 44
• Pages of publication: 8758 - 8761
• a: 12.821 ± 0.003 Å
• b: 16.131 ± 0.004 Å
• c: 19.3 ± 0.004 Å
• α: 77.453 ± 0.002°
• β: 77.365 ± 0.003°
• γ: 87.544 ± 0.003°
• Cell volume: 3801.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No