Information card for entry 2211491

Structure parameters

• Chemical name: 2-(2-Pyridylmethylammonio)ethanesulfonate dihydrate
• Formula: C8 H16 N2 O5 S
• Calculated formula: C8 H16 N2 O5 S
• SMILES: S(=O)(=O)([O-])CC[NH2+]Cc1ncccc1.O.O
• Title of publication: 2-(2-Pyridylmethylammonio)ethanesulfonate dihydrate
• Authors of publication: Jun-Xia Li; Yi-Min Jiang; Bei-Lin Liao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5609 - o5611
• a: 7.81 ± 0.006 Å
• b: 5.942 ± 0.005 Å
• c: 25.443 ± 0.019 Å
• α: 90°
• β: 90.801 ± 0.009°
• γ: 90°
• Cell volume: 1180.6 ± 1.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes