Information card for entry 7244265

Structure parameters

• Chemical name: diisopropylammonium sulfate
• Formula: C12 H32 N2 O4 S
• Calculated formula: C12 H32 N2 O4 S
• Title of publication: The need to change the approach to the safe use of herbicides by developing chiral and environmentally friendly formulations: a series of enantioselective (R)- and (S)-phenylethylammonium chloroacetates
• Authors of publication: Turek, Marika; Biczak, Robert; Pawłowska, Barbara; Różycka-Sokołowska, Ewa; Owsianik, Krzysztof; Marciniak, Bernard; Bałczewski, Piotr
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 4
• Pages of publication: 1693 - 1703
• a: 8.7824 ± 0.0002 Å
• b: 8.8235 ± 0.0001 Å
• c: 22.0837 ± 0.0004 Å
• α: 90°
• β: 95.202 ± 0.002°
• γ: 90°
• Cell volume: 1704.25 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No