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Information card for entry 4349572
Preview
| Coordinates | 4349572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 7-1 |
|---|---|
| Chemical name | 7-1 |
| Formula | C24 H25 F12 Fe N7 O4 P2 |
| Calculated formula | C24 H25 F12 Fe N7 O4 P2 |
| SMILES | [Fe]1234([N]5CCOC=5c5[n]1c(ccc5)C1OCC[N]2=1)[N]1CCOC=1c1[n]3c(ccc1)C1OCC[N]4=1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC |
| Title of publication | Spin transitions in a series of [Fe(pybox)2]2+ complexes modulated by ligand structures, counter anions, and solvents |
| Authors of publication | Zhu, Yuan-Yuan; Li, Hong-Qing; Ding, Zhong-Yu; Lü, Xiao-Jin; Zhao, Liang; Meng, Yin-Shan; Liu, Tao; Gao, Song |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | 1624 |
| a | 15.352 ± 0.003 Å |
| b | 10.908 ± 0.002 Å |
| c | 20.708 ± 0.004 Å |
| α | 90° |
| β | 102.05 ± 0.03° |
| γ | 90° |
| Cell volume | 3391.3 ± 1.2 Å3 |
| Cell temperature | 153.15 K |
| Ambient diffraction temperature | 153.15 K |
| Number of distinct elements | 7 |
| 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 | 0.1176 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.2413 |
| Weighted residual factors for all reflections included in the refinement | 0.2731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
4349572.cif |
| 234891 | 2019-11-23 | cif/ Adding structures of 4349565, 4349566, 4349567, 4349568, 4349569, 4349570, 4349571, 4349572, 4349573, 4349574, 4349575, 4349576, 4349577 via cif-deposit CGI script. |
4349572.cif |
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Users of the data should acknowledge the original authors of the
structural data.