Information card for entry 2241284

Structure parameters

• Chemical name: (Ethoxyethylidene)dimethylazanium ethyl sulfate
• Formula: C8 H19 N O5 S
• Calculated formula: C8 H19 N O5 S
• SMILES: O(C(=[N+](C)C)C)CC.S(=O)(=O)(OCC)[O-]
• Title of publication: Crystal structure of (ethoxyethylidene)dimethylazanium ethyl sulfate
• Authors of publication: Tiritiris, Ioannis; Saur, Stefan; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o916
• a: 13.3979 ± 0.0008 Å
• b: 7.286 ± 0.0004 Å
• c: 12.5284 ± 0.0008 Å
• α: 90°
• β: 97.712 ± 0.003°
• γ: 90°
• Cell volume: 1211.92 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0908
• 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: Yes