Information card for entry 2104665

Structure parameters

• Common name: S-4-Sulfo-L-Phenylalanine monohydrate
• Formula: C9 H13 N O6 S
• Calculated formula: C9 H13 N O6 S
• SMILES: S(=O)(=O)([O-])c1ccc(C[C@H]([NH3+])C(=O)O)cc1.O
• Title of publication: Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition
• Authors of publication: Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: 731 - 748
• a: 9.5437 ± 0.0017 Å
• b: 8.1824 ± 0.0012 Å
• c: 12.151 ± 0.004 Å
• α: 90°
• β: 111.3 ± 0.02°
• γ: 90°
• Cell volume: 884.1 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1495
• Residual factor for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections: 0.1976
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7378
• Diffraction radiation wavelength: 0.478 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes