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Information card for entry 7024315
Preview
| Coordinates | 7024315.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 | [Fe]12([n]3c(cccc3c3[n]2[nH]cc3)c2[n]1[nH]cc2)([n]1ccc(cc1)c1cc[n]([Fe]23([n]4c(cccc4c4[n]3[nH]cc4)c3[n]2[nH]cc3)(N=C=S)N=C=S)cc1)(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 | 15.891 ± 0.0007 Å |
| b | 17.3839 ± 0.0007 Å |
| c | 18.3423 ± 0.0008 Å |
| α | 72.048 ± 0.001° |
| β | 90.001 ± 0.001° |
| γ | 62.798 ± 0.001° |
| Cell volume | 4227.3 ± 0.3 Å3 |
| Cell temperature | 30 ± 2 K |
| Ambient diffraction temperature | 30 ± 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
7024315.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7024315.cif |
| 92389 | 2014-01-12 | cif/ Adding structures of 7024315, 7024316, 7024317 via cif-deposit CGI script. |
7024315.cif |
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Users of the data should acknowledge the original authors of the
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