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Information card for entry 7210672
Preview
| Coordinates | 7210672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H16 Fe N10 Se2 |
|---|---|
| Calculated formula | C24 H16 Fe N10 Se2 |
| SMILES | c12ccccn1n[n]1[Fe]3([n]4c(c5ccccn5n4)c4[n]3cccc4)([n]3ccccc3c21)(N=C=[Se])N=C=[Se] |
| Title of publication | Structural, magnetic and calorimetric studies of a crystalline phase of the spin crossover compound [Fe(tzpy)2(NCSe)2] |
| Authors of publication | Arcís-Castillo, Zulema; Piñeiro-López, Lucía; Muñoz, M. Carmen; Ballesteros, Rafael; Abarca, Belén; Real, José Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 17 |
| Pages of publication | 3455 |
| a | 8.0832 ± 0.001 Å |
| b | 8.7332 ± 0.0008 Å |
| c | 9.2121 ± 0.0008 Å |
| α | 80.892 ± 0.008° |
| β | 71.071 ± 0.01° |
| γ | 74.681 ± 0.009° |
| Cell volume | 591.4 ± 0.11 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210672.cif |
| 180437 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/06. |
7210672.cif |
| 90097 | 2013-11-17 | cif/ Adding structures of 7210672, 7210673 via cif-deposit CGI script. |
7210672.cif |
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Users of the data should acknowledge the original authors of the
structural data.