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Information card for entry 7023991
Preview
| Coordinates | 7023991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 Fe N8 O2 |
|---|---|
| Calculated formula | C20 H23 Fe N8 O2 |
| SMILES | [Fe]1234(Oc5ccccc5C=[N]2CC[NH]3CCC[N]4=Cc2c(O1)cccc2)n1nnnc1N |
| Title of publication | 5-Aminotetrazole induces spin crossover in iron(iii) pentadentate Schiff base complexes: experimental and theoretical investigations. |
| Authors of publication | Herchel, Radovan; Trávníček, Zdeněk |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 46 |
| Pages of publication | 16279 - 16288 |
| a | 13.8634 ± 0.0006 Å |
| b | 7.9011 ± 0.0003 Å |
| c | 18.1937 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1992.87 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7023991.cif |
| 179944 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/39. |
7023991.cif |
| 91615 | 2013-12-13 | cif/ Adding structures of 7023991 via cif-deposit CGI script. |
7023991.cif |
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Users of the data should acknowledge the original authors of the
structural data.