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Information card for entry 4509274
Preview
Coordinates | 4509274.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3-Aminopyridinium 3,5-dihydroxybenzoate (3,5-dihydroxybenzoic acid) |
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Formula | C19 H18 N2 O8 |
Calculated formula | C19 H18 N2 O8 |
SMILES | [O-]C(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.Nc1c[nH+]ccc1 |
Title of publication | Synthon Competition and Cooperation in Molecular Salts of Hydroxybenzoic Acids and Aminopyridines |
Authors of publication | Sarma, Bipul; Nath, Naba K.; Bhogala, Balakrishna R.; Nangia, Ashwini |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 3 |
Pages of publication | 1546 |
a | 21.8769 ± 0.0011 Å |
b | 11.7814 ± 0.0006 Å |
c | 14.6796 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3783.5 ± 0.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 56 |
Hermann-Mauguin space group symbol | P c c n |
Hall space group symbol | -P 2ab 2ac |
Residual factor for all reflections | 0.1082 |
Residual factor for significantly intense reflections | 0.0864 |
Weighted residual factors for significantly intense reflections | 0.1596 |
Weighted residual factors for all reflections included in the refinement | 0.1691 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.211 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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