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Information card for entry 1544062
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| Coordinates | 1544062.cif |
|---|---|
| Structure factors | 1544062.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-methylpyridinium 4-methylbenzoate |
|---|---|
| Formula | C14 H16 N2 O2 |
| Calculated formula | C14 H16 N2 O2 |
| SMILES | c1cc(cc([nH+]1)N)C.c1(ccc(cc1)C(=O)[O-])C |
| Title of publication | 2-Amino-4-methylpyridinium 4-methylbenzoate |
| Authors of publication | Sivakumar, P.; Anzline, C.; Israel, S.; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161411 |
| a | 16.7541 ± 0.0018 Å |
| b | 11.0261 ± 0.0011 Å |
| c | 7.2064 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1331.3 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0584 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186499 (current) | 2016-09-10 | cif/ hkl/ Adding structures of 1544062 via cif-deposit CGI script. |
1544062.cif 1544062.hkl |
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Users of the data should acknowledge the original authors of the
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