Information card for entry 7210920

Structure parameters

• Common name: KBA_BA0.5_1.5H2O
• Formula: C12 H16 K2 N6 O12
• Calculated formula: C12 H16 K2 N6 O12
• 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: 14.686 ± 0.005 Å
• b: 16.19 ± 0.002 Å
• c: 10.926 ± 0.003 Å
• α: 90°
• β: 131.41 ± 0.05°
• γ: 90°
• Cell volume: 1948.4 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No