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Information card for entry 2012390
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| Coordinates | 2012390.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (2-Pyridylmethyl)ammonium pyridine-2-carboxylate |
|---|---|
| Formula | C12 H13 N3 O2 |
| Calculated formula | C12 H13 N3 O2 |
| SMILES | C(=O)(c1ccccn1)[O-].C(c1ccccn1)[NH3+] |
| Title of publication | (2-Pyridylmethyl)ammonium pyridine-2-carboxylate: the product of oxidative degradation of bis(2-pyridylmethyl)amine |
| Authors of publication | Døssing, Anders; Skands, Martin C.; Madsen, Anders Østergaard |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 12 |
| Pages of publication | 1460 - 1461 |
| a | 6.4233 ± 0.0009 Å |
| b | 9.0728 ± 0.0018 Å |
| c | 20.265 ± 0.003 Å |
| α | 90° |
| β | 95.7 ± 0.011° |
| γ | 90° |
| Cell volume | 1175.2 ± 0.3 Å3 |
| Cell temperature | 122 K |
| Ambient diffraction temperature | 122 ± 0.5 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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