Information card for entry 7221801

Structure parameters

• Chemical name: Triaqua-tris(bis(trifluoromethylsulfonyl)imide-O,O')-neodinium(iii)
• Formula: C6 H6 F18 N3 Nd O15 S6
• Calculated formula: C6 H6 F18 N3 Nd O15 S6
• SMILES: C(F)(F)(F)S1(=[O][Nd]23([OH2])(OS(C(F)(F)F)(=N1)=O)([OH2])([OH2])([O]=S(=O)(C(F)(F)F)N=S(C(F)(F)F)(O2)=O)[O]=S(=O)(C(F)(F)F)N=S(C(F)(F)F)(O3)=O)=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: 18.4695 ± 0.0002 Å
• b: 18.4695 ± 0.0002 Å
• c: 18.4695 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6300.36 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No