Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031012
Preview
| Coordinates | 4031012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (TTF3)(CuBr4)0.5(CuBr3)THF |
|---|---|
| Chemical name | (TTF3)(CuBr4)0.5(CuBr3)THF |
| Formula | C76 H72 Br10 Cu3 O2 S16 |
| Calculated formula | C76 H72 Br10 Cu3 O2 S16 |
| SMILES | C1(SC(=C(S1)Sc1ccc(cc1)C)Sc1ccc(cc1)C)=C1SC(=C(S1)Sc1ccc(cc1)C)Sc1ccc(cc1)C.[O]1(CCCC1)[Cu](Br)(Br)Br.Br[Cu](Br)([Br-])[Br-].C1(SC(=C(S1)Sc1ccc(cc1)C)Sc1ccc(cc1)C)=C1SC(=C(S1)Sc1ccc(cc1)C)Sc1ccc(cc1)C.[O]1(CCCC1)[Cu](Br)(Br)Br |
| Title of publication | Copper ion salts of arylthiotetrathiafulvalenes: synthesis, structure diversity and magnetic properties. |
| Authors of publication | Ma, Longfei; Sun, Jibin; Lu, Xiaofeng; Zhang, Shangxi; Qi, Hui; Liu, Lei; Shao, Yongliang; Shao, Xiangfeng |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 11 |
| Pages of publication | 850 - 859 |
| a | 13.0614 ± 0.0006 Å |
| b | 13.3435 ± 0.0006 Å |
| c | 14.5787 ± 0.0007 Å |
| α | 102.051 ± 0.006° |
| β | 92.764 ± 0.006° |
| γ | 116.503 ± 0.007° |
| Cell volume | 2194.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0834 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031012.cif |
| 140296 | 2015-07-05 | cif/ Updating files of 4031010, 4031011, 4031012, 4031013, 4031014, 4031015, 4031016, 4031017 Original log message: Adding full bibliography for 4031010--4031017.cif. |
4031012.cif |
| 137077 | 2015-05-21 | cif/ Adding structures of 4031010, 4031011, 4031012, 4031013, 4031014, 4031015, 4031016, 4031017 via cif-deposit CGI script. |
4031012.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.