Information card for entry 7118994

Structure parameters

• Formula: C97 H132 K2 N13 O35 S
• Calculated formula: C97 H130 K2 N13 O35 S
• SMILES: C1(=[O][K]23456([O]7CC[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC7)[OH2])Nc2ccccc2NC(=O)Nc2ccc(cc2)OCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2ccccc2N1.C1(Nc2ccccc2NC(=O)Nc2ccc(cc2)OCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2ccccc2N1)=[O][K]12345([O]6CC[O]1CC[O]5CC[O]4CC[O]3CC[O]2CC6).O=S(=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: 18.0761 ± 0.0018 Å
• b: 21.11 ± 0.002 Å
• c: 32.803 ± 0.003 Å
• α: 90°
• β: 122.13 ± 0.004°
• γ: 90°
• Cell volume: 10600.1 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.3711
• Residual factor for significantly intense reflections: 0.1846
• Weighted residual factors for significantly intense reflections: 0.3121
• Weighted residual factors for all reflections included in the refinement: 0.3769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No