Information card for entry 4519469

Structure parameters

• Common name: Paraquat Iodide Bromide 0.73:1.27
• Chemical name: 1,1'-dimethyl-4,4'-bipyridin-1-ium iodide bromide
• Formula: C12 H14 Br1.27 I0.73 N2
• Calculated formula: C12 H14 Br1.268 I0.732 N2
• 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: 5.9881 ± 0.0006 Å
• b: 8.1142 ± 0.0008 Å
• c: 13.7856 ± 0.0014 Å
• α: 90°
• β: 95.975 ± 0.005°
• γ: 90°
• Cell volume: 666.18 ± 0.12 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: 0.0525
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes