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Information card for entry 8106808
Preview
| Coordinates | 8106808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H14 Fe N4 |
|---|---|
| Calculated formula | C17 H14 Fe N4 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ncnc(n2ccnc2)c1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Crystal structure of 4-(1H-imidazol-1-yl)-6-pyrimidinylferrocene, C17H14FeN4 |
| Authors of publication | Wang, Xin-Ling; Li, Hong-Mei |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 1 |
| Pages of publication | 141 - 143 |
| a | 11.8213 ± 0.0011 Å |
| b | 10.361 ± 0.001 Å |
| c | 11.8552 ± 0.0011 Å |
| α | 90° |
| β | 101.154 ± 0.001° |
| γ | 90° |
| Cell volume | 1424.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0261 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281239 (current) | 2023-03-02 | cif/ Adding structures of 8106808 via cif-deposit CGI script. |
8106808.cif |
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Users of the data should acknowledge the original authors of the
structural data.