Information card for entry 1574461

Structure parameters

• Chemical name: 4,4'-bipyridine_thiodipropinoic acid
• Formula: C16 H18 N2 O4 S
• Calculated formula: C16 H18 N2 O4 S
• SMILES: c1(ccncc1)c1ccncc1.S(CCC(=O)O)CCC(=O)O
• 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: 11.3891 ± 0.0004 Å
• b: 4.8402 ± 0.0001 Å
• c: 15.7088 ± 0.0005 Å
• α: 90°
• β: 110 ± 0.004°
• γ: 90°
• Cell volume: 813.73 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No