Information card for entry 4519450

Structure parameters

• Common name: Paraquat Dichloride Dihydrate
• Chemical name: 1,1'-dimethyl-4,4'-bipyridin-1-ium dichloride dihydrate
• Formula: C12 H18 Cl2 N2 O2
• Calculated formula: C12 H18 Cl2 N2 O2
• 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: 6.9981 ± 0.0002 Å
• b: 9.7148 ± 0.0003 Å
• c: 11.2832 ± 0.0004 Å
• α: 107.163 ± 0.001°
• β: 100.17 ± 0.001°
• γ: 93.123 ± 0.001°
• Cell volume: 716.77 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes