Information card for entry 2211796

Structure parameters

• Chemical name: Sodium trifluoromethanesulfonate acetonitrile solvate
• Formula: C3 H3 F3 N Na O3 S
• Calculated formula: C3 H3 F3 N Na O3 S
• SMILES: CC#N.[Na+].FC(S(=O)(=O)[O-])(F)F
• Title of publication: Sodium trifluoromethanesulfonate acetonitrile solvate
• Authors of publication: A. Meffre; M. Barboiu; A. van der Lee
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m255 - m257
• a: 20.0447 ± 0.0007 Å
• b: 7.6833 ± 0.0002 Å
• c: 4.91966 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 757.67 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes