Information card for entry 2015384

Structure parameters

• Common name: saccharin, 1,4-butyldiamine
• Chemical name: butane-1,4-diaminium bis(saccharinate)
• Formula: C18 H22 N4 O6 S2
• Calculated formula: C18 H22 N4 O6 S2
• SMILES: C(CCC[NH3+])[NH3+].C1(=O)c2ccccc2S(=O)([O-])=N1.C1(=O)c2ccccc2S(=O)([O-])=N1
• 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: 9.0016 ± 0.0011 Å
• b: 11.2539 ± 0.0013 Å
• c: 10.0269 ± 0.0012 Å
• α: 90°
• β: 109.196 ± 0.001°
• γ: 90°
• Cell volume: 959.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes