Information card for entry 4501372

Structure parameters

• Chemical name: malonamide CaCl2 (H2O)2
• Formula: C3 H10 Ca Cl2 N2 O4
• Calculated formula: C3 H10 Ca Cl2 N2 O4
• 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: 5.9055 ± 0.0004 Å
• b: 8.0258 ± 0.0005 Å
• c: 11.5035 ± 0.0006 Å
• α: 71.208 ± 0.005°
• β: 80.134 ± 0.005°
• γ: 85.297 ± 0.005°
• Cell volume: 508.32 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No