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Information card for entry 7024317
Preview
| Coordinates | 7024317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H34 Fe2 N16 O2 S4 |
|---|---|
| Calculated formula | C38 H34 Fe2 N16 O2 S4 |
| SMILES | [nH]1ccc2c3cccc4c5cc[nH][n]5[Fe](N=C=S)([n]34)([n]12)(N=C=S)[n]1ccc(cc1)c1cc[n](cc1)[Fe]12([n]3[nH]ccc3c3cccc(c4cc[nH][n]24)[n]13)(N=C=S)N=C=S.OC.OC |
| Title of publication | Crystallographic elucidation of purely structural, thermal and light-induced spin transitions in an iron(II) binuclear complex. |
| Authors of publication | Kaiba, A.; Shepherd, H. J.; Fedaoui, D.; Rosa, P.; Goeta, A. E.; Rebbani, N.; Létard, J F; Guionneau, P. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 11 |
| Pages of publication | 2910 - 2918 |
| a | 30.958 ± 0.003 Å |
| b | 16.109 ± 0.001 Å |
| c | 19.613 ± 0.002 Å |
| α | 90° |
| β | 117.5 ± 0.005° |
| γ | 90° |
| Cell volume | 8675.9 ± 1.4 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71069 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. |
7024317.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7024317.cif |
| 179948 | 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 7/02/43. |
7024317.cif |
| 92389 | 2014-01-12 | cif/ Adding structures of 7024315, 7024316, 7024317 via cif-deposit CGI script. |
7024317.cif |
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