Information card for entry 1574447

Structure parameters

• Chemical name: caffeine_glutaric acid
• Formula: C13 H18 N4 O6
• Calculated formula: C13 H18 N4 O6
• SMILES: OC(=O)CCCC(=O)O.O=C1N(C(=O)N(c2ncn(c12)C)C)C
• 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: 13.0056 ± 0.0003 Å
• b: 6.5779 ± 0.0002 Å
• c: 17.0942 ± 0.0004 Å
• α: 90°
• β: 97.832 ± 0.002°
• γ: 90°
• Cell volume: 1448.76 ± 0.07 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No