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Information card for entry 4509277
Preview
| Coordinates | 4509277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-Aminopyridinium 3-chloro-4-hydroxybenzoate |
|---|---|
| Formula | C12 H11 Cl N2 O3 |
| Calculated formula | C12 H11 Cl N2 O3 |
| SMILES | Clc1c(O)ccc(C(=O)[O-])c1.[nH+]1cc(N)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 | 11.9368 ± 0.0015 Å |
| b | 8.3774 ± 0.0011 Å |
| c | 12.6509 ± 0.0017 Å |
| α | 90° |
| β | 109.183 ± 0.002° |
| γ | 90° |
| Cell volume | 1194.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179628 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92. |
4509277.cif |
| 97201 | 2014-01-29 | cif/ Adding structures of 4509277 via cif-deposit CGI script. |
4509277.cif |
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Users of the data should acknowledge the original authors of the
structural data.