Information card for entry 2208850

Structure parameters

• Chemical name: Ethylammonium saccharinate
• Formula: C9 H12 N2 O3 S
• Calculated formula: C9 H12 N2 O3 S
• SMILES: S1(=O)(=O)[N-]C(=O)c2c1cccc2.[NH3+]CC
• Title of publication: Ethylammonium saccharinate
• Authors of publication: Wang, Zi-Liang; Wei, Lin-Heng; Li, Ming-Xue; Wang, Jing-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1800 - o1801
• a: 9.6355 ± 0.0009 Å
• b: 11.2251 ± 0.001 Å
• c: 10.5563 ± 0.001 Å
• α: 90°
• β: 112.138 ± 0.001°
• γ: 90°
• Cell volume: 1057.59 ± 0.17 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes