Information card for entry 4333636

Structure parameters

• Formula: C28 H60 Cl2 F24 N8 Nd2 O32 S8
• Calculated formula: C28 H44 Cl2 F24 N8 Nd2 O32 S8
• SMILES: FC(F)(S(=O)(=O)N=S([O-])(=O)C(F)(F)F)F.FC(F)(S(=O)(=O)N=S([O-])(=O)C(F)(F)F)F.[Cl-].[Nd]1234([OH2])([OH2])([OH2])([O](C(=[O]2)C[N+](C)(C)C)[Nd]2([O]1C(=[O]2)C[N+](C)(C)C)([O]=C(C[N+](C)(C)C)O4)(OC(C[N+](C)(C)C)=[O]3)([OH2])([OH2])([OH2])[OH2])[OH2].FC(F)(F)S(=O)(=O)N=S([O-])(=O)C(F)(F)F.FC(F)(F)S(=O)(=O)N=S([O-])(=O)C(F)(F)F.[Cl-]
• Title of publication: Switchable Phase Behavior of [HBet][Tf2N]-H2O upon Neodymium Loading: Implications for Lanthanide Separations
• Authors of publication: Daniel P. Fagnant; George S. Goff; Brian L. Scott; Wolfgang Runde; Joan F. Brennecke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 549 - 551
• a: 16.2899 ± 0.0019 Å
• b: 14.2978 ± 0.0017 Å
• c: 16.912 ± 0.002 Å
• α: 90°
• β: 117.251 ± 0.001°
• γ: 90°
• Cell volume: 3501.8 ± 0.7 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No