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Information card for entry 4106317
Preview
Coordinates | 4106317.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H18 F3 N3 O4 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4106317.html
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Users of the data should acknowledge the original authors of the
structural data.