Information card for entry 7127177

Structure parameters

• Formula: C28 H35 N10 O18 Y
• Calculated formula: C28 H35 N10 O18 Y
• SMILES: [Y]1234(OC(=O)C(=O)O3)(OC(=O)C(=O)O4)(OC(=O)C(=O)O2)OC(=O)C(=O)O1.c1[nH+]cn(c1)C.n1(cc[nH+]c1)C.n1(c[nH+]cc1)C.c1[nH]c[n+](c1)C.c1cn(c[nH+]1)C.O.O
• Title of publication: Rationally designed rare earth separation by selective oxalate solubilization.
• Authors of publication: Prodius, Denis; Klocke, Matthew; Smetana, Volodymyr; Alammar, Tarek; Perez Garcia, Marilu; Windus, Theresa L.; Nlebedim, Ikenna C.; Mudring, Anja-Verena
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 77
• Pages of publication: 11386 - 11389
• a: 12.0684 ± 0.0003 Å
• b: 17.5403 ± 0.0004 Å
• c: 18.0493 ± 0.0004 Å
• α: 90°
• β: 98.685 ± 0.001°
• γ: 90°
• Cell volume: 3776.93 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0873
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No