Information card for entry 4519466

Structure parameters

• Common name: Paraquat Bromide Chloride 0.52:1.48 trihydrate
• Chemical name: 1,1'-dimethyl-4,4'-bipyridin-1-ium chloride bromide trihydrate
• Formula: C12 H20 Br0.52 Cl1.48 N2 O3
• Calculated formula: C12 H20 Br0.5212 Cl1.4788 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: 9.1584 ± 0.0003 Å
• b: 16.0593 ± 0.0006 Å
• c: 11.3496 ± 0.0004 Å
• α: 90°
• β: 109.389 ± 0.001°
• γ: 90°
• Cell volume: 1574.6 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0238
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes