Information card for entry 2201724

Structure parameters

• Common name: DL-threoninium dihydrogen phosphate
• Chemical name: DL-threoninium dihydrogen phosphate
• Formula: C4 H12 N O7 P
• Calculated formula: C4 H12 N O7 P
• SMILES: P(=O)([O-])(O)O.O=C(O)[C@@H]([NH3+])[C@H](O)C.P(=O)([O-])(O)O.O=C(O)[C@H]([NH3+])[C@@H](O)C
• Title of publication: <small>DL</small>-Threoninium dihydrogen phosphate
• Authors of publication: Ravikumar, B.; Sridhar, B.; Rajaram, R. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1185 - o1187
• a: 9.059 ± 0.0006 Å
• b: 19.507 ± 0.003 Å
• c: 10.1015 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1785.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes