Information card for entry 7118992

Structure parameters

• Formula: C116 H174 N17 O27 P
• Calculated formula: C116 H172 N17 O27 P
• SMILES: C1(=O)Nc2c(cccc2)NC(=O)Nc2ccc(cc2)OCCOCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2c(cccc2)N1.C1(=O)Nc2c(cccc2)NC(=O)Nc2ccc(cc2)OCCOCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2c(cccc2)N1.C(CCC)[N+](CCCC)(CCCC)CCCC.c1n(cc[n+]1C)CC.c1c[n+](cn1CC)C.C(C)(C)=O.C(C)(C)=O.CCOCC.O=P([O-])([O-])[O-]
• Title of publication: Sandwich phosphate complexes of macrocyclic tris(urea) ligands and their rotation around the anion
• Authors of publication: Liguo Ji; Zaiwen Yang; Yanxia Zhao; Meng Sun; Liping Cao; Xiao-Juan Yang; Yao-Yu Wang; Biao Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7310
• a: 14.782 ± 0.002 Å
• b: 19.415 ± 0.003 Å
• c: 21.552 ± 0.003 Å
• α: 85.538 ± 0.002°
• β: 85.989 ± 0.002°
• γ: 89.867 ± 0.002°
• Cell volume: 6151.4 ± 1.5 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2401
• Residual factor for significantly intense reflections: 0.13
• Weighted residual factors for significantly intense reflections: 0.2572
• Weighted residual factors for all reflections included in the refinement: 0.3015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No