Information card for entry 7152726

Structure parameters

• Formula: C70 H117 N12 O14 P
• Calculated formula: C70 H117 N12 O14 P
• SMILES: P(=O)([O-])([O-])O.O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)N[C@@H]2CCCC[C@H]2NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.O.O1CCCC1.[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: 16.201 ± 0.008 Å
• b: 14.693 ± 0.007 Å
• c: 31.511 ± 0.015 Å
• α: 90°
• β: 100.528 ± 0.007°
• γ: 90°
• Cell volume: 7375 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No