Information card for entry 1574452

Structure parameters

• Chemical name: 4,4'-bipyridine_orcinol
• Formula: C44 H40 N6 O4
• Calculated formula: C44 H40 N6 O4
• SMILES: c1(cc(cc(c1)C)O)O.c1(ccncc1)c1ccncc1.c1(ccncc1)c1ccncc1.c1(cc(cc(c1)C)O)O.c1(ccncc1)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: 8.7799 ± 0.0008 Å
• b: 10.0344 ± 0.001 Å
• c: 11.9985 ± 0.001 Å
• α: 67.885 ± 0.009°
• β: 77.744 ± 0.007°
• γ: 69.42 ± 0.009°
• Cell volume: 912.91 ± 0.16 ų
• Cell temperature: 150.1 ± 0.1 K
• Ambient diffraction temperature: 150.1 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No