Information card for entry 2023031

Structure parameters

• Chemical name: <i>catena</i>-Poly[[sodium-μ~3~-2-[(4-methanesulfonyl-2-nitrophenyl)carbonyl]-3-oxocyclohex-1-en-1-olato] ethanol monosolvate]
• Formula: C18 H24 N Na O9 S
• Calculated formula: C18 H24 N Na O9 S
• Title of publication: Crystal structure of the sodium salt of mesotrione: a triketone herbicide.
• Authors of publication: Bereziuk, Olha; Gubina, Kateryna; Trush, Viktor; Ovchynnikov, Vladimir
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 3
• Pages of publication: 296 - 299
• a: 9.9014 ± 0.0005 Å
• b: 10.7214 ± 0.0006 Å
• c: 11.9401 ± 0.0006 Å
• α: 69.789 ± 0.003°
• β: 71.074 ± 0.003°
• γ: 66.439 ± 0.003°
• Cell volume: 1064.45 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes