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Information card for entry 2243572
Preview
| Coordinates | 2243572.cif |
|---|---|
| Structure factors | 2243572.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-Bis{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}ferrocene |
|---|---|
| Formula | C26 H22 Fe N8 |
| Calculated formula | C26 H22 Fe N8 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)Cn1cc(c2ncccc2)nn1)Cn1cc(c2ncccc2)nn1 |
| Title of publication | Synthesis and crystal structure of 1,1'-bis{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}ferrocene, and its complexation with Cu^I^ |
| Authors of publication | Pokharel, Uttam R.; Naquin, Aaron P.; Brochon, Connor P.; Fronczek, Frank R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1582 - 1586 |
| a | 5.7905 ± 0.0003 Å |
| b | 9.7461 ± 0.0005 Å |
| c | 10.172 ± 0.0004 Å |
| α | 82.064 ± 0.003° |
| β | 84.754 ± 0.004° |
| γ | 77.739 ± 0.004° |
| Cell volume | 554.44 ± 0.05 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255920 (current) | 2020-09-05 | cif/ hkl/ Adding structures of 2243572 via cif-deposit CGI script. |
2243572.cif 2243572.hkl |
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Users of the data should acknowledge the original authors of the
structural data.