Information card for entry 2004409

Structure parameters

• Common name: ammonium 2-(phosphonomethyl)acrylate
• Chemical name: ammonium 2-(phosphonomethyl)acrylate
• Formula: C4 H10 N O5 P
• Calculated formula: C4 H10 N O5 P
• SMILES: [NH4+].P(=O)(CC(=C)C(=O)O)([O-])O
• Title of publication: 2-(Phosphonomethyl)acrylic Acid Hemihydrate and Ammonium 2-(Phosphonomethyl)acrylate: Analogues of Phosphoenolpyruvate (PEP)
• Authors of publication: Weichsel, A.; Lis, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 97 - 101
• a: 6.324 ± 0.003 Å
• b: 7.71 ± 0.003 Å
• c: 16.444 ± 0.006 Å
• α: 90°
• β: 91.52 ± 0.03°
• γ: 90°
• Cell volume: 801.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.1017
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No