Information card for entry 4501374

Structure parameters

• Chemical name: nicotinamide2 CaCl2 (H2O)2
• Formula: C12 H16 Ca Cl2 N4 O4
• Calculated formula: C12 H16 Ca Cl2 N4 O4
• SMILES: [Ca](Cl)(Cl)([O]=C(c1cccnc1)N)([O]=C(c1cccnc1)N)([OH2])[OH2]
• 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: 21.7401 ± 0.0012 Å
• b: 6.8716 ± 0.0003 Å
• c: 12.8167 ± 0.0007 Å
• α: 90°
• β: 117.775 ± 0.007°
• γ: 90°
• Cell volume: 1694.08 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No