Information card for entry 1574435

Structure parameters

• Chemical name: 4,4'-bipyridine_methyl_gallate_MeNO2
• Formula: C48 H50 N8 O16
• Calculated formula: C48 H50 N8 O16
• SMILES: Oc1cc(cc(O)c1O)C(=O)OC.Oc1cc(cc(O)c1O)C(=O)OC.O=N(=O)C.O=N(=O)C.O.O.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.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: 9.6893 ± 0.0001 Å
• b: 16.7367 ± 0.0002 Å
• c: 15.0094 ± 0.0002 Å
• α: 90°
• β: 99.937 ± 0.001°
• γ: 90°
• Cell volume: 2397.51 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No