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Information card for entry 4509270
Preview
Coordinates | 4509270.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4-Aminopyridinium 3-chloro-4-hydroxybenzoate hydrate |
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Formula | C12 H15 Cl N2 O5 |
Calculated formula | C12 H15 Cl N2 O5 |
SMILES | Clc1cc(C(=O)[O-])ccc1O.Nc1cc[nH+]cc1.O.O |
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 | 7.9596 ± 0.001 Å |
b | 9.2141 ± 0.0012 Å |
c | 10.1006 ± 0.0013 Å |
α | 83.02 ± 0.002° |
β | 78.551 ± 0.002° |
γ | 88.151 ± 0.001° |
Cell volume | 720.64 ± 0.16 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1373 |
Residual factor for significantly intense reflections | 0.09 |
Weighted residual factors for significantly intense reflections | 0.1873 |
Weighted residual factors for all reflections included in the refinement | 0.2083 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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