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Information card for entry 7228381
Preview
| Coordinates | 7228381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H34 N4 O2 |
|---|---|
| Calculated formula | C32 H34 N4 O2 |
| SMILES | O=[N]1C(C)(C(=CC1(C)C)C#Cc1ccc(cc1)/N=N/c1ccc(cc1)C#CC1=CC([N](=O)C1(C)C)(C)C)C |
| Title of publication | A Combined Optical and EPR Spectroscopy Study: Azobenzene-Based Biradicals as Reversible Molecular Photoswitches |
| Authors of publication | Jaumann, Eva; Steinwand, Sabrina; Klenik, Szabina; Plackmeyer, Joern; Bats, Jan; Wachtveitl, Josef; Prisner, Thomas F. F |
| Journal of publication | Phys. Chem. Chem. Phys. |
| Year of publication | 2017 |
| a | 5.9834 ± 0.0008 Å |
| b | 6.4373 ± 0.0008 Å |
| c | 18.61 ± 0.002 Å |
| α | 89.153 ± 0.002° |
| β | 87.364 ± 0.002° |
| γ | 78.992 ± 0.002° |
| Cell volume | 702.85 ± 0.15 Å3 |
| Cell temperature | 171 ± 2 K |
| Ambient diffraction temperature | 171 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1571 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197201 (current) | 2017-06-03 | cif/ Adding structures of 7228381 via cif-deposit CGI script. |
7228381.cif |
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Users of the data should acknowledge the original authors of the
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