Information card for entry 7210921

Structure parameters

• Common name: BA_KBA_2H2O
• Formula: C8 H11 K N4 O8
• Calculated formula: C8 H10.6667 K N4 O8
• 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: 51.935 ± 0.007 Å
• b: 11.828 ± 0.003 Å
• c: 12.781 ± 0.003 Å
• α: 90°
• β: 91.88 ± 0.01°
• γ: 90°
• Cell volume: 7847 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No