Information card for entry 7118997

Structure parameters

• Formula: C51 H68 I2 N10 O10
• Calculated formula: C51 H68 I2 N10 O10
• SMILES: [I-].[I-].C1(=O)Nc2c(cccc2)NC(=O)Nc2ccc(cc2)OCCOCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2c(cccc2)N1.n1(cc[n+](c1)C)CC.n1(c[n+](cc1)CC)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: 12.275 ± 0.0016 Å
• b: 13.0629 ± 0.0017 Å
• c: 19.863 ± 0.003 Å
• α: 71.072 ± 0.002°
• β: 78.86 ± 0.001°
• γ: 70.582 ± 0.002°
• Cell volume: 2828.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No