Information card for entry 7118996

Structure parameters

• Formula: C51 H78 Cl N9 O14
• Calculated formula: C51 H78 Cl N9 O14
• SMILES: [Cl-].O=C1Nc2c(NC(=O)Nc3c(NC(=O)Nc4ccc(OCCOCCOCCOCCOCCOc5ccc(N1)cc5)cc4)cccc3)cccc2.O=N(=O)C.O=N(=O)C.O(CC)CC.[N+](CC)(CC)(CC)CC
• 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: 18.572 ± 0.005 Å
• b: 34.162 ± 0.008 Å
• c: 8.774 ± 0.002 Å
• α: 90°
• β: 94.732 ± 0.004°
• γ: 90°
• Cell volume: 5548 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.2653
• Residual factor for significantly intense reflections: 0.189
• Weighted residual factors for significantly intense reflections: 0.3684
• Weighted residual factors for all reflections included in the refinement: 0.4077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No