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Information card for entry 7044729
Preview
| Coordinates | 7044729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H25 Cl Fe N8 O3 |
|---|---|
| Calculated formula | C25 H25 Cl Fe N8 O3 |
| SMILES | [Fe]1234([n]5c(N[N]1=Cc1c(c(ccc1)C)O3)nccc5)[n]1c(N[N]2=Cc2c(c(ccc2)C)O4)nccc1.[Cl-].CO |
| Title of publication | Iron(III) complexes of 2-methyl-6-(pyrimidin-2-yl-hydrazonomethyl)-phenol as spin-crossover molecular materials |
| Authors of publication | Yuan, Juan; Liu, Mei-Jiao; Liu, Cai-Ming; Kou, Hui-Zhong |
| Journal of publication | Dalton Transactions |
| Year of publication | 2017 |
| a | 9.922 ± 0.005 Å |
| b | 11.751 ± 0.006 Å |
| c | 11.994 ± 0.006 Å |
| α | 93.148 ± 0.008° |
| β | 97.862 ± 0.009° |
| γ | 105.387 ± 0.008° |
| Cell volume | 1329.5 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1927 |
| Residual factor for significantly intense reflections | 0.1124 |
| Weighted residual factors for significantly intense reflections | 0.2726 |
| Weighted residual factors for all reflections included in the refinement | 0.3647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203026 (current) | 2017-11-10 | cif/ Adding structures of 7044728, 7044729, 7044730, 7044731, 7044732 via cif-deposit CGI script. |
7044729.cif |
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Users of the data should acknowledge the original authors of the
structural data.