Information card for entry 1574438

Structure parameters

• Chemical name: nicotinamide_2,4-dihydroxybenzoic acid
• Formula: C13 H12 N2 O5
• Calculated formula: C13 H12 N2 O5
• SMILES: Oc1c(ccc(O)c1)C(=O)O.O=C(N)c1cccnc1
• 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: 5.7882 ± 0.0002 Å
• b: 8.051 ± 0.0003 Å
• c: 13.3821 ± 0.0005 Å
• α: 96.039 ± 0.003°
• β: 91.946 ± 0.003°
• γ: 94.003 ± 0.003°
• Cell volume: 618.11 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0413
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No