Information card for entry 7127165

Structure parameters

• Formula: C16 H22 N6 O8
• Calculated formula: C16 H22 N6 O8
• SMILES: O=C([O-])C(=O)O.O=C([O-])C(=O)[O-].c1n(C)cc[nH+]1.c1n(C)cc[nH+]1.n1(c[nH+]cc1)C
• 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: 7.6321 ± 0.0011 Å
• b: 10.9503 ± 0.0016 Å
• c: 12.4367 ± 0.0018 Å
• α: 92.39 ± 0.003°
• β: 95.911 ± 0.002°
• γ: 100.137 ± 0.003°
• Cell volume: 1015.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1626
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No