Information card for entry 4519449

Structure parameters

• Common name: Paraquat Dichloride Hydrate
• Chemical name: 1,1'-dimethyl-4,4'-bipyridin-1-ium bis(chloride) hydrate
• Formula: C12 H19.26 Cl2 N2 O2.63
• Calculated formula: C12 H19.26 Cl2 N2 O2.631
• 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: 9.1413 ± 0.0004 Å
• b: 10.7906 ± 0.0005 Å
• c: 15.999 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1578.14 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes