Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507562
Preview
| Coordinates | 1507562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C28 H24 N2 O4 S12 |
|---|---|
| Calculated formula | C28 H24 N2 O4 S12 |
| SMILES | S1C(=CSC1=C1SC(=C(S1)SC)SC)C(=O)O.S1C(=CSC1=C1SC(=C(S1)SC)SC)C(=O)O.n1ccc(cc1)c1ccncc1 |
| Title of publication | Supramolecular and redox chemistry of tetrathiafulvalene monocarboxylic Acid with hydrogen-bonded pyridine and bipyridine molecules. |
| Authors of publication | Zhu, Qin-Yu; Han, Qiong-Hua; Shao, Ming-Yan; Gu, Jing; Shi, Zheng; Dai, Jie |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2012 |
| Journal volume | 116 |
| Journal issue | 14 |
| Pages of publication | 4239 - 4247 |
| a | 22.44 ± 0.002 Å |
| b | 5.2005 ± 0.0004 Å |
| c | 31.963 ± 0.003 Å |
| α | 90° |
| β | 107.996 ± 0.002° |
| γ | 90° |
| Cell volume | 3547.6 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0882 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507562.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1507562.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507562.cif |
| 57518 | 2012-05-18 | cif/ Adding structures of 1507562 via cif-deposit CGI script. |
1507562.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.