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Information card for entry 4132145
Preview
| Coordinates | 4132145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H10 N4 O7 |
|---|---|
| Calculated formula | C13 H10 N4 O7 |
| SMILES | C1(=O)N(C(=O)C(=C\c2ccc(cc2N(=O)=O)N(=O)=O)/C(=O)N1C)C |
| Title of publication | Dynamic Covalent Metathesis in the C═C/C═N Exchange between Knoevenagel Compounds and Imines. |
| Authors of publication | Gu, Ruirui; Flidrova, Karolina; Lehn, Jean-Marie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 16 |
| Pages of publication | 5560 - 5568 |
| a | 7.5143 ± 0.0003 Å |
| b | 12.9125 ± 0.0004 Å |
| c | 13.961 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1354.61 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242185 (current) | 2019-11-26 | cif/ Adding structures of 4132145 via cif-deposit CGI script. |
4132145.cif |
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Users of the data should acknowledge the original authors of the
structural data.