Information card for entry 1574459

Structure parameters

• Chemical name: 4,4'-bipyridine_methyl gallate_H2O
• Formula: C18 H19 N2 O6.5
• Calculated formula: C18 H19 N2 O6.5
• SMILES: O.O.Oc1c(O)c(O)cc(c1)C(=O)OC.n1ccc(cc1)c1ccncc1
• 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: 9.5205 ± 0.0002 Å
• b: 12.1056 ± 0.0003 Å
• c: 16.1549 ± 0.0003 Å
• α: 99.092 ± 0.002°
• β: 97.39 ± 0.002°
• γ: 105.51 ± 0.002°
• Cell volume: 1742.73 ± 0.07 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No