Information card for entry 1574462

Structure parameters

• Chemical name: nicotinamide_glutaric acid
• Formula: C11 H14 N2 O5
• Calculated formula: C11 H14 N2 O5
• SMILES: OC(=O)CCCC(=O)O.O=C(N)c1cnccc1
• 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: 5.4572 ± 0.0002 Å
• b: 7.3636 ± 0.0003 Å
• c: 15.1899 ± 0.0011 Å
• α: 99.538 ± 0.005°
• β: 94.453 ± 0.004°
• γ: 104.74 ± 0.004°
• Cell volume: 577.54 ± 0.05 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: 0.0436
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No