Information card for entry 1550416

Structure parameters

• Formula: C79 H106 N18 O14 P
• Calculated formula: C79 H103 N18 O14 P
• SMILES: C(CNC(=O)Nc1ccccc1NC(=O)Nc1cccc2ccccc12)N(CCNC(=O)Nc1ccccc1NC(=O)Nc1cccc2ccccc12)CCNC(=O)Nc1ccccc1NC(=O)Nc1cccc2ccccc12.CC#N.CC#N.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=P([O-])([O-])[O-].[N+](C)(C)(C)CCO.O
• Title of publication: Selective recognition of choline phosphate by tripodal hexa-urea receptors with dual binding sites: crystal and solution evidence
• Authors of publication: Zuo, Wei; Jia, Chuandong; Zhang, Huizheng; Zhao, Yanxia; Yang, Xiao-Juan; Wu, Biao
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 20.4627 ± 0.0005 Å
• b: 15.7895 ± 0.0004 Å
• c: 25.0638 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8098 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1244
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No