Information card for entry 7118991

Structure parameters

• Formula: C98 H128 K N16 O28 P
• Calculated formula: C98 H125 K N16 O28 P
• SMILES: c1n(cc[n+]1C)CC.c1n(cc[n+]1C)CC.C1(=O)Nc2ccccc2NC(=O)Nc2ccc(cc2)OCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2ccccc2N1.C1(Nc2c(cccc2)NC(=O)Nc2ccc(cc2)OCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2c(cccc2)N1)=[O][K]12345[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6.[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: 14.99 ± 0.004 Å
• b: 16.27 ± 0.004 Å
• c: 25.088 ± 0.006 Å
• α: 99.668 ± 0.004°
• β: 100.824 ± 0.004°
• γ: 105.587 ± 0.004°
• Cell volume: 5632 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2452
• Residual factor for significantly intense reflections: 0.1228
• Weighted residual factors for significantly intense reflections: 0.2519
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No