Information card for entry 7062885

Structure parameters

• Formula: C7 H8 N4 O3
• Calculated formula: C7 H8 N4 O3
• SMILES: O=C1NC(=O)C=C([O-])N1.[nH]1c[nH+]cc1
• Title of publication: Salts of barbituric and 2-thiobarbituric acids with imidazole: polymorphism, supramolecular structure, thermal stability and water solubility
• Authors of publication: Lakeev, Alexander P.; Sukhikh, Taisiya S.; Kurzina, Irina A.; Korotchenko, Natalia M.; Nikitin, Dmitriy S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 21790 - 21803
• a: 12.0971 ± 0.0003 Å
• b: 12.1081 ± 0.0003 Å
• c: 13.3996 ± 0.0003 Å
• α: 80.933 ± 0.001°
• β: 73.804 ± 0.001°
• γ: 60.9 ± 0.001°
• Cell volume: 1646.31 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0539
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No