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Information card for entry 4349569
Preview
| Coordinates | 4349569.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-2 |
|---|---|
| Chemical name | 4-2 |
| Formula | C78 H78 B2 Fe N6 O4 |
| Calculated formula | C78 H78 B2 Fe N6 O4 |
| SMILES | [Fe]1234([N]5C(C)(C)COC=5c5[n]1c(ccc5)C1OCC([N]2=1)(C)C)[N]1C(C)(C)COC=1c1[n]3c(ccc1)C1OCC([N]4=1)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| 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 | 23.401 ± 0.002 Å |
| b | 13.517 ± 0.0013 Å |
| c | 24.582 ± 0.002 Å |
| α | 90° |
| β | 113.656 ± 0.001° |
| γ | 90° |
| Cell volume | 7122.2 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
4349569.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. |
4349569.cif |
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Users of the data should acknowledge the original authors of the
structural data.