Information card for entry 7112977

Structure parameters

• Formula: C106 H164 N19 O20 P S2
• Calculated formula: C106 H164 N19 O20 P S2
• SMILES: P(=O)([O-])([O-])[O-].S(=O)(C)C.S(=O)(C)C.O=N(=O)c1ccc(cc1)NC(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)Nc1ccc(cc1)N(=O)=O.O=N(=O)c1ccc(cc1)NC(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)Nc1ccc(cc1)N(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: A fully complementary, high-affinity receptor for phosphate and sulfate based on an acyclic tris(urea) scaffold.
• Authors of publication: Jia, Chuandong; Wu, Biao; Li, Shaoguang; Yang, Zaiwen; Zhao, Qilong; Liang, Jianjun; Li, Qian-Shu; Yang, Xiao-Juan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 5376 - 5378
• a: 14.219 ± 0.004 Å
• b: 36.169 ± 0.01 Å
• c: 23.283 ± 0.006 Å
• α: 90°
• β: 96.987 ± 0.004°
• γ: 90°
• Cell volume: 11885 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2365
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No