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Information card for entry 1557996
Preview
| Coordinates | 1557996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H9 N O |
|---|---|
| Calculated formula | C7 H9 N O |
| SMILES | O1C(=NCC1)CCC#C |
| Title of publication | Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines |
| Authors of publication | Van Den Broeck, Elias; Verbraeken, Bart; Dedecker, Karen; Cnudde, Pieter; Vanduyfhuys, Louis; Verstraelen, Toon; Van Hecke, Kristof; Jerca, Valentin Victor; Catak, Saron; Hoogenboom, Richard; Van Speybroeck, Veronique |
| Journal of publication | Macromolecules |
| Year of publication | 2020 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 3832 - 3846 |
| a | 4.0767 ± 0.0003 Å |
| b | 15.8073 ± 0.001 Å |
| c | 10.3549 ± 0.0007 Å |
| α | 90° |
| β | 99.786 ± 0.006° |
| γ | 90° |
| Cell volume | 657.58 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557996.cif |
| 257163 | 2020-10-04 | cif/ Updating files of 1557996 Original log message: Adding full bibliography for 1557996.cif. |
1557996.cif |
| 252624 | 2020-06-04 | cif/ Updating files of 1557996 Original log message: Adding full bibliography for 1557996.cif. |
1557996.cif |
| 251511 | 2020-05-05 | cif/ Adding structures of 1557996 via cif-deposit CGI script. |
1557996.cif |
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Users of the data should acknowledge the original authors of the
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