Information card for entry 7118995

Structure parameters

• Formula: C50 H75 Cl N10 O14
• Calculated formula: C50 H75 Cl N10 O14
• SMILES: [Cl-].N1C(=O)Nc2ccccc2NC(=O)Nc2ccc(OCCOCCOCCOCCOc3ccc(NC(=O)Nc4c1cccc4)cc3)cc2.[N+](CCC)(CCC)(CCC)CCC.N(=O)(=O)C.N(=O)(=O)C.N(=O)(=O)C
• 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: 20.611 ± 0.005 Å
• b: 31.842 ± 0.008 Å
• c: 8.872 ± 0.002 Å
• α: 90°
• β: 104.307 ± 0.005°
• γ: 90°
• Cell volume: 5642 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No