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Information card for entry 4106317
Preview
| Coordinates | 4106317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 F3 N3 O4 |
|---|---|
| Calculated formula | C21 H18 F3 N3 O4 |
| SMILES | N(/N=C(C(=O)OCC)/c1[nH+]cccc1)c1c2ccccc2ccc1.FC(F)(F)C(=O)[O-] |
| Title of publication | Isomerization Mechanism in Hydrazone-Based Rotary Switches: Lateral Shift, Rotation, or Tautomerization? |
| Authors of publication | Shainaz M. Landge; Ekatarina Tkatchouk; Diego Benítez; Don Antoine Lanfranchi; Mourad Elhabiri; William A. Goddard; Ivan Aprahamian |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 9812 - 9823 |
| a | 7.6924 ± 0.0006 Å |
| b | 8.5035 ± 0.0006 Å |
| c | 16.6802 ± 0.0012 Å |
| α | 86.133 ± 0.001° |
| β | 83.357 ± 0.001° |
| γ | 66.975 ± 0.001° |
| Cell volume | 997.13 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106317.cif |
| 178809 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63. |
4106317.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106317.cif |
| 53116 | 2012-04-17 | cif/ Adding structures of 4106317 via cif-deposit CGI script. |
4106317.cif |
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Users of the data should acknowledge the original authors of the
structural data.