Information card for entry 4519451

Structure parameters

• Common name: Paraquat Dichloride Trihydrate
• Chemical name: 1,1'-dimethyl-4,4'-bipyridin-1-ium bis(chloride) trihydrate
• Formula: C12 H20 Cl2 N2 O3
• Calculated formula: C12 H20 Cl2 N2 O3
• Title of publication: Adding a Pinch of Salt: Using Ionic Mixed-Crystal Seeds to Search for New Solid Forms
• Authors of publication: Abdel Rahman Al Ahmad; Thierry Maris; Christian Pellerin; James D. Wuest
• Journal of publication: Crystal Growth & Design
• Year of publication: 2023
• Journal volume: 23
• Pages of publication: 7472 - 7481
• a: 9.0643 ± 0.0002 Å
• b: 16.0149 ± 0.0003 Å
• c: 11.2228 ± 0.0002 Å
• α: 90°
• β: 108.852 ± 0.001°
• γ: 90°
• Cell volume: 1541.75 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0262
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes