Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4337845
Preview
| Coordinates | 4337845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H40 Li4 N4 O22 S8 |
|---|---|
| Calculated formula | C44 H40 Li4 N4 O22 S8 |
| SMILES | [Li]1(OC(=O)C2=C(SC(S2)=C2SC3=C(S2)C(=O)O[Li]2(OC3=[O][Li]3(OC(=O)C4=C(SC(S4)=C4SC5=C(S4)C(=O)O[Li](OC5=O)([OH2])[OH2])C(O3)=[O]2)[OH2])[OH2])C(O1)=O)([OH2])[OH2].[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C |
| Title of publication | A New Type of Charge-Transfer Salts Based on Tetrathiafulvalene-Tetracarboxylate Coordination Polymers and Methyl Viologen. |
| Authors of publication | Huang, Yu-De; Huo, Peng; Shao, Ming-Yan; Yin, Jing-Xue; Shen, Wei-Chun; Zhu, Qin-Yu; Dai, Jie |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 7 |
| Pages of publication | 3480 |
| a | 7.497 ± 0.003 Å |
| b | 12.972 ± 0.005 Å |
| c | 14.009 ± 0.006 Å |
| α | 113.442 ± 0.006° |
| β | 93.191 ± 0.007° |
| γ | 93.698 ± 0.007° |
| Cell volume | 1242.4 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1498 |
| Residual factor for significantly intense reflections | 0.0992 |
| Weighted residual factors for significantly intense reflections | 0.1928 |
| Weighted residual factors for all reflections included in the refinement | 0.2165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4337845.cif |
| 109904 | 2014-04-17 | cif/ Updating files of 4337845, 4337846, 4337847, 4337848 Original log message: Adding full bibliography for 4337845--4337848.cif. |
4337845.cif |
| 108448 | 2014-04-02 | cif/ Adding structures of 4337845, 4337846, 4337847, 4337848 via cif-deposit CGI script. |
4337845.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.