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Information card for entry 1515123
Preview
| Coordinates | 1515123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H29 N O4 |
|---|---|
| Calculated formula | C22 H29 N O4 |
| SMILES | C1CCCCN1CCC1(C(=O)OC(C)(C)OC1=O)Cc1ccc(cc1)C=C |
| Title of publication | Low-temperature ketene formation in materials chemistry through molecular engineering |
| Authors of publication | Leibfarth, Frank A.; Wolffs, Martin; Campos, Luis M.; Delany, Kris; Treat, Nicolas; Kade, Matthew J.; Moon, Bongjin; Hawker, Craig J. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 766 |
| a | 16.399 ± 0.003 Å |
| b | 7.8427 ± 0.0014 Å |
| c | 16.851 ± 0.003 Å |
| α | 90° |
| β | 108.538 ± 0.003° |
| γ | 90° |
| Cell volume | 2054.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1239 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.844 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515123.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515123.cif |
| 110870 | 2014-04-20 | cif/ Adding structures of 1515122, 1515123, 1515124, 1515125, 1515126 via cif-deposit CGI script. |
1515123.cif |
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Users of the data should acknowledge the original authors of the
structural data.