Information card for entry 1574443

Structure parameters

• Chemical name: caffeine_2,4-dihydroxybenzoic acid_H2O
• Formula: C15 H18 N4 O7
• Calculated formula: C15 H18 N4 O7
• SMILES: Oc1c(ccc(O)c1)C(=O)O.O=C1N(C)c2ncn(c2C(=O)N1C)C.O
• 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: 7.1718 ± 0.0004 Å
• b: 8.5853 ± 0.0005 Å
• c: 13.748 ± 0.0006 Å
• α: 90.289 ± 0.004°
• β: 100.961 ± 0.004°
• γ: 106.499 ± 0.005°
• Cell volume: 795.26 ± 0.08 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: 0.062
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No