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Information card for entry 2020856
Preview
| Coordinates | 2020856.cif |
|---|---|
| Structure factors | 2020856.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4-Amino-5-chloro-2,6-dimethylpyrimidine ferrocenecarboxylic acid |
|---|---|
| Chemical name | 4-Amino-5-chloro-2,6-dimethylpyrimidine‒ferrocene-1-carboxylic acid (1/1) |
| Formula | C17 H18 Cl Fe N3 O2 |
| Calculated formula | C17 H18 Cl Fe N3 O2 |
| SMILES | [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)O)[cH]1[cH]5[cH]6[cH]7[cH]81.Clc1c(nc(nc1C)C)N |
| 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 | 20.8783 ± 0.0007 Å |
| b | 7.4013 ± 0.0002 Å |
| c | 23.2605 ± 0.0008 Å |
| α | 90° |
| β | 108.146 ± 0.004° |
| γ | 90° |
| Cell volume | 3415.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199852 (current) | 2017-08-19 | cif/ hkl/ Adding structures of 2020855, 2020856 via cif-deposit CGI script. |
2020856.cif 2020856.hkl |
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Users of the data should acknowledge the original authors of the
structural data.