Information card for entry 7210919

Structure parameters

• Common name: NaBA_BA_2H2O
• Formula: C8 H11 N4 Na O8
• Calculated formula: C8 H11 N4 Na O8
• SMILES: O=C1CC(=O)NC(=O)N1.O.C1(=O)NC(=O)C=C([O-])N1.[Na+].O
• Title of publication: From molecular crystals to salt co-crystals of barbituric acid via the carbonate ion and an improvement of the solid state properties
• Authors of publication: Chierotti, Michele R.; Gaglioti, Katia; Gobetto, Roberto; Braga, Dario; Grepioni, Fabrizia; Maini, Lucia
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 7598
• a: 6.419 ± 0.001 Å
• b: 10.026 ± 0.002 Å
• c: 10.326 ± 0.002 Å
• α: 69.67 ± 0.02°
• β: 80.22 ± 0.02°
• γ: 80.44 ± 0.01°
• Cell volume: 610 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No