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Information card for entry 4514069
Preview
| Coordinates | 4514069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H40 N2 O4 |
|---|---|
| Calculated formula | C49 H40 N2 O4 |
| SMILES | O=C1N(c2ccc(OC)cc2)c2ccccc2[C@@]1(c1ccccc1)[C@@]1(C(=O)N(c2ccc(OC)cc2)c2ccccc12)c1ccccc1.Cc1ccccc1 |
| Title of publication | Acridinium Betaine as a Single-Electron-Transfer Catalyst: Design and Application to Dimerization of Oxindoles |
| Authors of publication | Uraguchi, Daisuke; Torii, Masahiro; Ooi, Takashi |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| a | 11.406 ± 0.0015 Å |
| b | 12.0431 ± 0.0015 Å |
| c | 13.804 ± 0.002 Å |
| α | 89.519 ± 0.006° |
| β | 88.399 ± 0.006° |
| γ | 75.619 ± 0.006° |
| Cell volume | 1836 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194428 (current) | 2017-03-23 | cif/ Adding structures of 4514069 via cif-deposit CGI script. |
4514069.cif |
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Users of the data should acknowledge the original authors of the
structural data.