Information card for entry 2015383

Structure parameters

• Common name: saccharin, ethylenedimaine
• Chemical name: ethylenediaminium bis(saccharinate)
• Formula: C16 H18 N4 O6 S2
• Calculated formula: C16 H18 N4 O6 S2
• SMILES: c1cc2S(=O)([O-])=NC(=O)c2cc1.N1=S([O-])(=O)c2c(C1=O)cccc2.[NH3+]CC[NH3+]
• Title of publication: Solid-state architecture of saccharin salts of some diamines
• Authors of publication: Rahul Banerjee; Binoy K. Saha; Gautam R. Desiraju
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o346 - o349
• a: 7.1684 ± 0.0019 Å
• b: 9.964 ± 0.003 Å
• c: 13.185 ± 0.004 Å
• α: 84.557 ± 0.004°
• β: 86.387 ± 0.004°
• γ: 76.149 ± 0.004°
• Cell volume: 909.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No