Information card for entry 7244971

Structure parameters

• Formula: C10 H12 N4 O6
• Calculated formula: C10 H12 N4 O6
• SMILES: O=C1N(c2nc[nH]c2C(=O)N1C)C.OC(=O)CC(=O)O
• Title of publication: An experimental and theoretical charge density study of theophylline and malonic acid cocrystallization
• Authors of publication: Hawkins, Bryson A.; Du, Jonathan J.; Lai, Felcia; Stanton, Stephen A.; Williams, Peter A.; Groundwater, Paul W.; Platts, James A.; Overgaard, Jacob; Hibbs, David E.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 25
• Pages of publication: 15670 - 15684
• a: 17.1509 ± 0.0005 Å
• b: 8.369 ± 0.0002 Å
• c: 17.487 ± 0.0005 Å
• α: 90°
• β: 106.949 ± 0.008°
• γ: 90°
• Cell volume: 2400.99 ± 0.15 ų
• Cell temperature: 20 ± 0 K
• Ambient diffraction temperature: 20 ± 0 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.30988 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No