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Information card for entry 4131754
Preview
| Coordinates | 4131754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C138 H150 B6 Fe N6 |
|---|---|
| Calculated formula | C138 H150 B6 Fe N6 |
| Title of publication | Isolable Borane-Based Diradical and Triradical Fused by a Diamagnetic Transition Metal Ion. |
| Authors of publication | Wang, Lei; Li, Jing; Zhang, Li; Fang, Yong; Chen, Chao; Zhao, Yue; Song, You; Deng, Liang; Tan, Gengwen; Wang, Xinping; Power, Philip P. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 49 |
| Pages of publication | 17723 - 17726 |
| a | 14.0035 ± 0.0012 Å |
| b | 17.0728 ± 0.0014 Å |
| c | 28.873 ± 0.002 Å |
| α | 82.992 ± 0.002° |
| β | 82.381 ± 0.003° |
| γ | 73.241 ± 0.003° |
| Cell volume | 6525.8 ± 0.9 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 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 | 0.1432 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for significantly intense reflections | 0.1897 |
| Weighted residual factors for all reflections included in the refinement | 0.2228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131754.cif |
| 241922 | 2019-11-25 | cif/ Adding structures of 4131754 via cif-deposit CGI script. |
4131754.cif |
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Users of the data should acknowledge the original authors of the
structural data.