Information card for entry 1574456

Structure parameters

• Chemical name: caffeine_oxalic acid
• Formula: C9 H11 N4 O4
• Calculated formula: C9 H11 N4 O4
• 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: 4.4079 ± 0.0001 Å
• b: 14.7459 ± 0.0004 Å
• c: 15.8719 ± 0.0004 Å
• α: 90°
• β: 96.239 ± 0.002°
• γ: 90°
• Cell volume: 1025.54 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No