Information card for entry 1574442

Structure parameters

• Chemical name: 4,4'-bipyridine_methyl gallate_DMF_H2O
• Formula: C49 H51 N7 O13
• Calculated formula: C49 H51 N7 O13
• 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: 9.4553 ± 0.0002 Å
• b: 17.6614 ± 0.0004 Å
• c: 28.0494 ± 0.0005 Å
• α: 90°
• β: 93.143 ± 0.002°
• γ: 90°
• Cell volume: 4677.03 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No