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Information card for entry 4501371
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Coordinates | 4501371.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | diaceamide CaCl2 (H2O)5 |
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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 Å3 |
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 |
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