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Information card for entry 4519398
Preview
| Coordinates | 4519398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H20 Co2 N2 O12 S |
|---|---|
| Calculated formula | C27 H20 Co2 N2 O12 S |
| SMILES | [Co]12([Co]3(C#[O])(C#[O])(C#[O])[C]41CN(S(=O)(=O)c1c(N(=O)=O)cccc1)C(CCC[C]23=4)C(=O)OCc1ccccc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis of Endocyclic Cycloalkyne Amino Acids. |
| Authors of publication | Rothman, Jeffrey H. |
| Journal of publication | ACS omega |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 9053 - 9060 |
| a | 44.87 ± 0.02 Å |
| b | 8.909 ± 0.004 Å |
| c | 14.807 ± 0.007 Å |
| α | 90° |
| β | 90.851 ± 0.009° |
| γ | 90° |
| Cell volume | 5918 ± 5 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1403 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274254 (current) | 2022-04-03 | cif/ Adding structures of 4519398 via cif-deposit CGI script. |
4519398.cif |
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Users of the data should acknowledge the original authors of the
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