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Information card for entry 7226781
Preview
| Coordinates | 7226781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H34 Co N4 O4 |
|---|---|
| Calculated formula | C26 H34 Co N4 O4 |
| SMILES | [Co]12345[N]6(CC[N]1(CC6)CCC[N]3=Cc1cccc(OC)c1O5)CCC[N]2=Cc1cccc(OC)c1O4 |
| Title of publication | Magnetic anisotropy of a Co(II) single ion magnet with distorted trigonal prismatic coordination: theory and experiment. |
| Authors of publication | Peng, Yan; Bodenstein, Tilmann; Fink, Karin; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 43 |
| Pages of publication | 30135 - 30143 |
| a | 16.1119 ± 0.0011 Å |
| b | 7.0151 ± 0.0006 Å |
| c | 21.1805 ± 0.0014 Å |
| α | 90° |
| β | 96.396 ± 0.005° |
| γ | 90° |
| Cell volume | 2379.1 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226781.cif |
| 188315 | 2016-11-08 | cif/ Updating files of 7226781 Original log message: Adding full bibliography for 7226781.cif. |
7226781.cif |
| 187298 | 2016-10-12 | cif/ Adding structures of 7226781 via cif-deposit CGI script. |
7226781.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.