Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7059504
Preview
| Coordinates | 7059504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H42 B20 Fe2 |
|---|---|
| Calculated formula | C30 H42 B20 Fe2 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]4[cH]39)[C]1234[C]9%10%11(c%12ccc([C]%13%14%15%16[C]%17%18%19([c]%20%21[Fe]%22%23%24%25%26%27%28([cH]%20[cH]%24[cH]%25[cH]%21%22)[cH]%20[cH]%27[cH]%28[cH]%26[cH]%23%20)[BH]%20%21%13[BH]%13%22%18[BH]%18%23%19[BH]%19%14%17[BH]%14%17%16[BH]%16%15%20[BH]%15%21%13[BH]%13%22%18[BH]%23%19%14[BH]%17%16%15%13)cc%12)[BH]%12%131[BH]1%144[BH]4%152[BH]239[BH]39%10[BH]%10%11%13[BH]%11%121[BH]1%144[BH]%1523[BH]9%10%111)[cH]1[cH]7[cH]8[cH]6[cH]51 |
| Title of publication | Carborane bridged ferrocenyl conjugated molecules: synthesis, structure, electrochemistry and photophysical properties |
| Authors of publication | Yan, Jian-Feng; Zhu, Gai-Ge; Yuan, Ye; Lin, Cai-Xia; Huang, Shu-Ping; Yuan, Yao-Feng |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 18 |
| Pages of publication | 7569 - 7576 |
| a | 18.49 ± 0.003 Å |
| b | 10.602 ± 0.002 Å |
| c | 20.795 ± 0.004 Å |
| α | 90° |
| β | 113.026 ± 0.003° |
| γ | 90° |
| Cell volume | 3751.7 ± 1.2 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0719 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257848 (current) | 2020-10-06 | cif/ Updating files of 7059501, 7059502, 7059503, 7059504 Original log message: Adding full bibliography for 7059501--7059504.cif. |
7059504.cif |
| 252879 | 2020-06-05 | cif/ Updating files of 7059501, 7059502, 7059503, 7059504 Original log message: Adding full bibliography for 7059501--7059504.cif. |
7059504.cif |
| 250877 | 2020-04-17 | cif/ Adding structures of 7059501, 7059502, 7059503, 7059504 via cif-deposit CGI script. |
7059504.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.