Information card for entry 2200500

Structure parameters

• Common name: Bis(L-threoninium)sulfate monohydrate
• Chemical name: Bis(L-threoninium) sulfate monohydrate
• Formula: C8 H22 N2 O11 S
• Calculated formula: C8 H22 N2 O11 S
• SMILES: S(=O)(=O)([O-])[O-].O=C(O)[C@@H]([NH3+])[C@@H](C)O.O=C(O)[C@@H]([NH3+])[C@H](O)C.O
• Title of publication: Bis(<small>L</small>-threoninium) sulfate monohydrate
• Authors of publication: Sridhar, B.; Srinivasan, N.; Rajaram, R. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o581 - o583
• a: 23.096 ± 0.004 Å
• b: 6.281 ± 0.009 Å
• c: 11.648 ± 0.001 Å
• α: 90°
• β: 116.122 ± 0.009°
• γ: 90°
• Cell volume: 1517 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes