Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224994
Preview
| Coordinates | 7224994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H40 Fe N6 S4 |
|---|---|
| Calculated formula | C36 H40 Fe N6 S4 |
| SMILES | [c]12([c]3(C)[Fe]4567891([c]1([c]4([c]6([c]8([c]91C)C)C)C)C)[c]2([c]5([c]37C)C)C)C.N1(C(S/C(=C\2SC(N(CC)C2=S)=C(C#N)C#N)C1=S)=C(C#N)C#N)CC |
| Title of publication | A sulfur-rich π-electron acceptor derived from 5,5′-bithiazolidinylidene: charge-transfer complex vs. charge-transfer salt |
| Authors of publication | Le Gal, Yann; Rajkumar, Mangaiyarkarasi; Vacher, Antoine; Dorcet, Vincent; Roisnel, Thierry; Fourmigué, Marc; Barrière, Frédéric; Guizouarn, Thierry; Lorcy, Dominique |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 3925 |
| a | 8.6586 ± 0.0005 Å |
| b | 20.4937 ± 0.0012 Å |
| c | 10.9221 ± 0.0006 Å |
| α | 90° |
| β | 109.724 ± 0.002° |
| γ | 90° |
| Cell volume | 1824.38 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1067 |
| Residual factor for significantly intense reflections | 0.0937 |
| Weighted residual factors for significantly intense reflections | 0.2136 |
| Weighted residual factors for all reflections included in the refinement | 0.2203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.279 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287935 (current) | 2023-12-01 | cif/ (antanas@oposumas) Removed extra leading underscore symbols ('_') from data names in entries 1531937, 4024958, 4084808, 7105247, 7105394, 7224994, 7246619, 8107201. |
7224994.cif |
| 185245 | 2016-08-07 | cif/ Updating files of 7224990, 7224991, 7224992, 7224993, 7224994 Original log message: Adding full bibliography for 7224990--7224994.cif. |
7224994.cif |
| 182329 | 2016-04-28 | cif/ Adding structures of 7224990, 7224991, 7224992, 7224993, 7224994 via cif-deposit CGI script. |
7224994.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.