Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517969
Preview
| Coordinates | 4517969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H3 F2 N S |
|---|---|
| Calculated formula | C7 H3 F2 N S |
| SMILES | Sc1c(F)cc(cc1F)C#N |
| Title of publication | Electron Transfer Dynamics and Structural Effects in Benzonitrile Monolayers with Tuned Dipole Moments by Differently Positioned Fluorine Atoms. |
| Authors of publication | Werner, Philipp; Wächter, Tobias; Asyuda, Andika; Wiesner, Adrian; Kind, Martin; Bolte, Michael; Weinhardt, Lothar; Terfort, Andreas; Zharnikov, Michael |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 35 |
| Pages of publication | 39859 - 39869 |
| a | 7.4091 ± 0.0007 Å |
| b | 28.528 ± 0.003 Å |
| c | 7.5842 ± 0.0008 Å |
| α | 90° |
| β | 119.424 ± 0.007° |
| γ | 90° |
| Cell volume | 1396.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517969.cif |
| 256985 | 2020-10-04 | cif/ Updating files of 4517969, 4517970, 4517971, 4517972 Original log message: Adding full bibliography for 4517969--4517972.cif. |
4517969.cif |
| 255856 | 2020-09-04 | cif/ Updating files of 4517969, 4517970, 4517971, 4517972 Original log message: Adding full bibliography for 4517969--4517972.cif. |
4517969.cif |
| 255480 | 2020-08-21 | cif/ Adding structures of 4517969 via cif-deposit CGI script. |
4517969.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.