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Information card for entry 1564145
Preview
| Coordinates | 1564145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H9 N O2 S2 |
|---|---|
| Calculated formula | C6 H9 N O2 S2 |
| SMILES | S1C(=O)NC(C1=O)CCSC |
| Title of publication | Seeding Crystals, Harvesting Polypeptides: Preparing Long Chiral-Sequence Controlled Polypeptides by Interlocked Polymerization in Cocrystals (iPiC) of N-Thiocarboxyanhydride (NTA) at Room Temperature |
| Authors of publication | Bai, Tianwen; Zhou, Peng; Li, Zixian; Zheng, Botuo; Ling, Jun |
| Journal of publication | Macromolecules |
| Year of publication | 2021 |
| a | 12.1451 ± 0.0016 Å |
| b | 7.7606 ± 0.0007 Å |
| c | 9.2513 ± 0.001 Å |
| α | 90° |
| β | 101.719 ± 0.011° |
| γ | 90° |
| Cell volume | 853.79 ± 0.17 Å3 |
| Cell temperature | 170.9 K |
| Ambient diffraction temperature | 170.9 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267518 (current) | 2021-07-14 | cif/ Adding structures of 1564145 via cif-deposit CGI script. |
1564145.cif |
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Users of the data should acknowledge the original authors of the
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