Information card for entry 4501370

Structure parameters

• Chemical name: barbituric acid CaCl2 (H2O)5
• Formula: C4 H14 Ca Cl2 N2 O8
• Calculated formula: C4 H8 Ca Cl2 N2 O8
• Title of publication: Ionic Co-crystals of Organic Molecules with Metal Halides: A New Prospect in the Solid Formulation of Active Pharmaceutical Ingredients
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Turrina, Alessandro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5621
• a: 8.9583 ± 0.0007 Å
• b: 21.06 ± 0.002 Å
• c: 8.9583 ± 0.0007 Å
• α: 90°
• β: 130.337 ± 0.012°
• γ: 90°
• Cell volume: 1288.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No