Information card for entry 2200444

Structure parameters

• Common name: Bis(DL-phenylalaninium)sulfate monohydrate
• Formula: C18 H26 N2 O9 S
• Calculated formula: C18 H26 N2 O9 S
• SMILES: S(=O)(=O)([O-])[O-].O.O=C(O)C([NH3+])Cc1ccccc1.O=C(O)C([NH3+])Cc1ccccc1
• Title of publication: Bis(<small>DL</small>-phenylalaninium) 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: o772 - o774
• a: 14.56 ± 0.002 Å
• b: 6.6 ± 0.0012 Å
• c: 22.115 ± 0.004 Å
• α: 90°
• β: 90.7 ± 0.02°
• γ: 90°
• Cell volume: 2125 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes