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Information card for entry 2242191
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| Coordinates | 2242191.cif |
|---|---|
| Structure factors | 2242191.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Aminopyridinium 1'-carboxyferrocene-1-carboxylate |
|---|---|
| Formula | C17 H16 Fe N2 O4 |
| Calculated formula | C17 H16 Fe N2 O4 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)[O-])[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)O.Nc1c[nH+]ccc1 |
| Title of publication | Crystal structure of 3-aminopyridinium 1'-carboxyferrocene-1-carboxylate |
| Authors of publication | Medved'ko, Aleksei V.; Churakov, Andrei V.; Yu, Haojie; Li, Wang; Vatsadze, Sergey Z. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 856 - 858 |
| a | 13.2246 ± 0.001 Å |
| b | 10.304 ± 0.0008 Å |
| c | 11.7402 ± 0.0009 Å |
| α | 90° |
| β | 101.703 ± 0.001° |
| γ | 90° |
| Cell volume | 1566.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0366 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199161 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242191 via cif-deposit CGI script. |
2242191.cif 2242191.hkl |
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Users of the data should acknowledge the original authors of the
structural data.