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Information card for entry 4516883
Preview
| Coordinates | 4516883.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H16 N2 O2 |
|---|---|
| Calculated formula | C22 H16 N2 O2 |
| SMILES | O=C1N2C(=Nc3c(C2=O)cccc3C(C)C)c2c3c1cccc3ccc2 |
| Title of publication | Autoxidation of Heterocyclic Aminals. |
| Authors of publication | Zhai, Feng; Jordan, Richard F. |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 3055 - 3063 |
| a | 22.72 ± 0.003 Å |
| b | 8.2209 ± 0.0009 Å |
| c | 17.0117 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3177.4 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239611 (current) | 2019-11-24 | cif/ Adding structures of 4516883 via cif-deposit CGI script. |
4516883.cif |
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Users of the data should acknowledge the original authors of the
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