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Information card for entry 4036494
Preview
| Coordinates | 4036494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cis-azobenzene-F |
|---|---|
| Chemical name | (Z)-1-(2-fluorophenyl)-2-phenyldiazene |
| Formula | C12 H9 F N2 |
| Calculated formula | C12 H9 F N2 |
| SMILES | c1c(/N=N\c2c(F)cccc2)cccc1 |
| Title of publication | Conformational Dynamics of o-Fluoro-Substituted Z-Azobenzene. |
| Authors of publication | Rastogi, S. K.; Rogers, R. A.; Shi, J.; Gao, C.; Rinaldi, P. L.; Brittain, W. J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 22 |
| Pages of publication | 11485 - 11490 |
| a | 8.036 ± 0.002 Å |
| b | 23.367 ± 0.006 Å |
| c | 11.456 ± 0.003 Å |
| α | 90° |
| β | 104.521 ± 0.009° |
| γ | 90° |
| Cell volume | 2082.5 ± 0.9 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.261 |
| Residual factor for significantly intense reflections | 0.1127 |
| Weighted residual factors for significantly intense reflections | 0.323 |
| Weighted residual factors for all reflections included in the refinement | 0.4278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036494.cif |
| 234769 | 2019-11-23 | cif/ Adding structures of 4036494 via cif-deposit CGI script. |
4036494.cif |
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Users of the data should acknowledge the original authors of the
structural data.