Information card for entry 7244972

Structure parameters

• Formula: C7 H8 N4 O2
• Calculated formula: C7 H8 N4 O2
• SMILES: c1[nH]c2c(n1)N(C(=O)N(C2=O)C)C
• 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: 24.3625 ± 0.0002 Å
• b: 3.7781 ± 0.0001 Å
• c: 8.4798 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 780.51 ± 0.02 ų
• Cell temperature: 150 ± 0 K
• Ambient diffraction temperature: 150 ± 0 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No