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Information card for entry 7207599
Preview
Coordinates | 7207599.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | C20 (4-pyridyl)-CONH-N=CH-(2-pyridyl), 4-aminobenzoic acid hydrate ? |
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Formula | C19 H19 N5 O4 |
Calculated formula | C19 H19 N5 O4 |
SMILES | O.n1ccc(cc1)C(=O)NN=Cc1ncccc1.c1(C(=O)O)ccc(N)cc1 |
Title of publication | The effect of water molecules in stabilizing co-crystals of active pharmaceutical ingredients |
Authors of publication | Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 7 |
Pages of publication | 2435 |
a | 8.8995 ± 0.0002 Å |
b | 14.6202 ± 0.0004 Å |
c | 14.0267 ± 0.0003 Å |
α | 90° |
β | 93.198 ± 0.002° |
γ | 90° |
Cell volume | 1822.21 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0673 |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for significantly intense reflections | 0.0997 |
Weighted residual factors for all reflections included in the refinement | 0.1129 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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