Information card for entry 7118990

Structure parameters

• Formula: C105 H143 K2 N12 O37 P
• Calculated formula: C105 H119 K2 N12 O37 P
• SMILES: C1(=O)Nc2ccccc2NC(=[O][K]23456[O]7CC[O]6CC[O]5CC[O]2CC[O]3CC[O]4CC7)Nc2ccc(cc2)OCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2ccccc2N1.C1(=O)Nc2c(cccc2)NC(=[O][K]23456([O]7CC[O]6CC[O]5CC[O]2CC[O]3CC[O]4CC7)[OH2])Nc2ccc(cc2)OCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2c(cccc2)N1.CCOCC.CC(C)=O.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: 16.775 ± 0.003 Å
• b: 19.152 ± 0.004 Å
• c: 20.418 ± 0.004 Å
• α: 93.782 ± 0.003°
• β: 113.688 ± 0.002°
• γ: 106.847 ± 0.003°
• Cell volume: 5623.4 ± 1.9 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: 0.3316
• Residual factor for significantly intense reflections: 0.1465
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.3455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No