Information card for entry 2200436

Structure parameters

• Common name: Bis(D-phenylglycinium)sulfate monohydrate
• Chemical name: Bis(D-phenylglycinium) sulfate monohydrate
• Formula: C16 H22 N2 O9 S
• Calculated formula: C16 H22 N2 O9 S
• SMILES: S(=O)(=O)([O-])[O-].O=C(O)[C@H]([NH3+])c1ccccc1.O.O=C(O)[C@H]([NH3+])c1ccccc1
• Title of publication: Bis(<small>D</small>-phenylglycinium) sulfate monohydrate
• Authors of publication: Srinivasan, N.; Sridhar, B.; Rajaram, R. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o754 - o756
• a: 12.3201 ± 0.0012 Å
• b: 5.9377 ± 0.0015 Å
• c: 14.2908 ± 0.0016 Å
• α: 90 ± 0.014°
• β: 111.369 ± 0.01°
• γ: 90 ± 0.013°
• Cell volume: 973.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes