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Information card for entry 4334898
Preview
| Coordinates | 4334898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H16 Fe N10 O2 S2 |
|---|---|
| Calculated formula | C26 H16 Fe N10 O2 S2 |
| SMILES | C(=N[Fe]12([n]3ccccc3c3[n]1nc(c1ccccn1)o3)([n]1ccccc1c1[n]2nc(c2ccccn2)o1)N=C=S)=S |
| Title of publication | Thermal Spin Crossover and LIESST Effect Observed in Complexes [Fe(LCh)2(NCX)2] [LCh= 2,5-Di(2-Pyridyl)-1,3,4-Chalcadiazole; Ch = O, S, Se; X = S, Se, BH3] |
| Authors of publication | Julia Klingele; Dominic Kaase; Maximilian Schmucker; Yanhua Lan; Guillaume Chastanet; Jean-François Létard |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 6000 - 6010 |
| a | 8.5536 ± 0.0002 Å |
| b | 12.0791 ± 0.0003 Å |
| c | 13.0494 ± 0.0003 Å |
| α | 90° |
| β | 92.084 ± 0.002° |
| γ | 90° |
| Cell volume | 1347.37 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0561 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4334898.cif |
| 179451 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/48. |
4334898.cif |
| 100782 | 2014-02-07 | cif/ Adding structures of 4334898 via cif-deposit CGI script. |
4334898.cif |
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Users of the data should acknowledge the original authors of the
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