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Information card for entry 4344022
Preview
| Coordinates | 4344022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Fe(2-pic)3-p-ABS |
|---|---|
| Formula | C30 H36 Fe N8 O6 S2 |
| Calculated formula | C30 H36 Fe N8 O6 S2 |
| SMILES | [Fe]123([n]4ccccc4C[NH2]1)([n]1ccccc1C[NH2]2)[n]1ccccc1C[NH2]3.c1(ccc(cc1)N)S(=O)(=O)[O-].c1(ccc(cc1)N)S(=O)(=O)[O-] |
| Title of publication | Spin Crossover in [Fe(2-Picolylamine)3](2+) Adjusted by Organosulfonate Anions. |
| Authors of publication | Zhao, Xin-Hua; Zhang, Shao-Liang; Shao, Dong; Wang, Xin-Yi |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 16 |
| Pages of publication | 7857 - 7867 |
| a | 12.5927 ± 0.0018 Å |
| b | 13.5534 ± 0.0019 Å |
| c | 18.363 ± 0.003 Å |
| α | 90° |
| β | 90.481 ± 0.002° |
| γ | 90° |
| Cell volume | 3134 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4344022.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4344022.cif |
| 160502 | 2015-10-06 | cif/ Updating files of 4344020, 4344021, 4344022, 4344023, 4344024, 4344025, 4344026, 4344027 Original log message: Adding full bibliography for 4344020--4344027.cif. |
4344022.cif |
| 152569 | 2015-07-28 | cif/ Adding structures of 4344020, 4344021, 4344022, 4344023, 4344024, 4344025, 4344026, 4344027 via cif-deposit CGI script. |
4344022.cif |
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Users of the data should acknowledge the original authors of the
structural data.