Information card for entry 1574450

Structure parameters

• Chemical name: nicotinamide_2,4-dihydroxybenzoic acid_MeOH
• Formula: C14 H16 N2 O6
• Calculated formula: C14 H16 N2 O6
• SMILES: O=C(O)c1c(O)cc(O)cc1.O=C(N)c1cnccc1.OC
• 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: 7.239 ± 0.0002 Å
• b: 7.5083 ± 0.0002 Å
• c: 15.0443 ± 0.0004 Å
• α: 77.229 ± 0.002°
• β: 80.117 ± 0.002°
• γ: 65.746 ± 0.003°
• Cell volume: 724.07 ± 0.04 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: 0.0429
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No