Information card for entry 7009695

Structure parameters

• Formula: C3 H24 N Na2 O14 P
• Calculated formula: C3 H24 N Na2 O14 P
• SMILES: [Na](OC(=O)C[NH2+]CP(=O)([O-])[O-])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].O.O.O.O
• Title of publication: The complex chemistry of N-(phosphonomethyl)glycine (glyphosate): preparation and characterization of the ammonium, lithium, sodium (4 polymorphs) and silver(I) complexes
• Authors of publication: Sagatys, Dalius S.; Dahlgren, Cathrine; Smith, Graham; Bott, Raymond C.; White, Jonathan M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3404
• a: 6.365 ± 0.001 Å
• b: 7.186 ± 0.002 Å
• c: 17.816 ± 0.003 Å
• α: 90°
• β: 94.04 ± 0.01°
• γ: 90°
• Cell volume: 812.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No