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Information card for entry 2020855
Preview
| Coordinates | 2020855.cif |
|---|---|
| Structure factors | 2020855.hkl |
| Original IUCr paper | HTML |
| Common name | Trimethoprimium ferrocenecarboxylate |
|---|---|
| Chemical name | 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium ferrocene-1-carboxylate |
| Formula | C25 H28 Fe N4 O5 |
| Calculated formula | C25 H28 Fe N4 O5 |
| Title of publication | Supramolecular architectures in the salt trimethoprimium ferrocene-1-carboxylate and the cocrystal 4-amino-5-chloro-2,6-dimethylpyrimidine‒ferrocene-1-carboxylic acid (1/1) |
| Authors of publication | Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| a | 10.3583 ± 0.0002 Å |
| b | 13.1393 ± 0.0003 Å |
| c | 17.7722 ± 0.0004 Å |
| α | 90° |
| β | 92.291 ± 0.002° |
| γ | 90° |
| Cell volume | 2416.88 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199852 (current) | 2017-08-19 | cif/ hkl/ Adding structures of 2020855, 2020856 via cif-deposit CGI script. |
2020855.cif 2020855.hkl |
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Users of the data should acknowledge the original authors of the
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