Information card for entry 2240931

Structure parameters

• Common name: sodium picloramate hexahydrate
• Chemical name: Poly[[di-μ~2~-aqua-aquasodium] 4-amino-3,5,6-trichloropyridine-2-carboxylate trihydrate]
• Formula: C6 H14 Cl3 N2 Na O8
• Calculated formula: C6 H14 Cl3 N2 Na O8
• SMILES: Clc1c(nc(Cl)c(Cl)c1N)C(=O)[O-].[Na+].O.O.O.O.O.O
• Title of publication: Crystal structure of poly[[di-μ~2~-aqua-aquasodium] 4-amino-3,5,6-trichloropyridine-2-carboxylate trihydrate], the sodium salt of the herbicide picloram
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 931 - 933
• a: 6.5625 ± 0.0005 Å
• b: 8.4574 ± 0.0006 Å
• c: 13.8553 ± 0.001 Å
• α: 78.747 ± 0.006°
• β: 79.374 ± 0.006°
• γ: 88.864 ± 0.006°
• Cell volume: 741.17 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes