Information card for entry 1574439

Structure parameters

• Chemical name: 4,4'-bipyridine_3,5-dinitrobenzoic acid
• Formula: C12 H8 N3 O6
• Calculated formula: C12 H8 N3 O6
• Title of publication: High-throughput encapsulated nanodroplet screening for accelerated co-crystal discovery
• Authors of publication: Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Probert, Michael R.; Hall, Michael J.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 9843 - 9853
• a: 6.2329 ± 0.0007 Å
• b: 22.008 ± 0.003 Å
• c: 9.4129 ± 0.0011 Å
• α: 90°
• β: 99.411 ± 0.01°
• γ: 90°
• Cell volume: 1273.8 ± 0.3 ų
• Cell temperature: 294.98 ± 0.17 K
• Ambient diffraction temperature: 294.98 ± 0.17 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No