Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021921
Preview
| Coordinates | 2021921.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H2 F2 N4 |
|---|---|
| Calculated formula | C12 H2 F2 N4 |
| SMILES | C(#N)C(=C1C=C(F)C(=C(C#N)C#N)C=C1F)C#N |
| Title of publication | Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules |
| Authors of publication | Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 71 |
| a | 10.1713 ± 0.0019 Å |
| b | 5.867 ± 0.0012 Å |
| c | 8.8512 ± 0.0017 Å |
| α | 90° |
| β | 106.969 ± 0.007° |
| γ | 90° |
| Cell volume | 505.2 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246120 (current) | 2019-12-26 | cif/ Adding structures of 2021919, 2021920, 2021921, 2021922 via cif-deposit CGI script. |
2021921.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.