Information card for entry 4501371

Structure parameters

• Chemical name: diaceamide CaCl2 (H2O)5
• Formula: C4 H17 Ca Cl2 N O7
• Calculated formula: C4 H7 Ca Cl2 N O7
• SMILES: [Ca]1([O]=C(C)NC(=[O]1)C)([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-].[Cl-]
• 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: 7.8917 ± 0.0005 Å
• b: 7.2632 ± 0.0005 Å
• c: 12.9379 ± 0.0008 Å
• α: 90°
• β: 102.815 ± 0.007°
• γ: 90°
• Cell volume: 723.12 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No