Information card for entry 7221802

Structure parameters

• Chemical name: Heptaaqua-scandium(iii) tris(bis(trifluoromethylsulfonyl)imide) hydrate
• Formula: C6 H16 F18 N3 O20 S6 Sc
• Calculated formula: C6 H16 F18 N3 O20 S6 Sc
• SMILES: [Sc]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(F)(F)(F)S(=O)([O-])=NS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)([O-])=NS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)([O-])=NS(=O)(=O)C(F)(F)F.O
• Title of publication: Crystal structures of hydrated rare-earth bis(trifluoromethylsulfonyl)imide salts
• Authors of publication: Vander Hoogerstraete, Tom; Brooks, Neil R.; Onghena, Bieke; Van Meervelt, Luc; Binnemans, Koen
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 37
• Pages of publication: 7142
• a: 8.8946 ± 0.0004 Å
• b: 19.9678 ± 0.001 Å
• c: 18.779 ± 0.0008 Å
• α: 90°
• β: 98.166 ± 0.005°
• γ: 90°
• Cell volume: 3301.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No