Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131753
Preview
| Coordinates | 4131753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C174 H222 B6 Fe K N6 O12 |
|---|---|
| Calculated formula | C174 H222 B6 Fe K N6 O12 |
| 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 | 29.65 ± 0.0018 Å |
| b | 17.669 ± 0.0012 Å |
| c | 31.499 ± 0.002 Å |
| α | 90° |
| β | 105.974 ± 0.002° |
| γ | 90° |
| Cell volume | 15864.7 ± 1.8 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1731 |
| Weighted residual factors for all reflections included in the refinement | 0.1844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
4131753.cif |
| 241921 | 2019-11-25 | cif/ Adding structures of 4131753 via cif-deposit CGI script. |
4131753.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.