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Information card for entry 1501791
Preview
| Coordinates | 1501791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H12 O4 |
|---|---|
| Calculated formula | C7 H12 O4 |
| SMILES | O1C(=O)OCC(C1)(COC)C |
| Title of publication | Aliphatic Polycarbonates Produced from the Coupling of Carbon Dioxide and Oxetanes and Their Depolymerization via Cyclic Carbonate Formation |
| Authors of publication | Darensbourg, Donald J.; Moncada, Adriana I.; Wei, Sheng-Hsuan |
| Journal of publication | Macromolecules |
| Year of publication | 2011 |
| Journal volume | 44 |
| Journal issue | 8 |
| Pages of publication | 2568 |
| a | 6.446 ± 0.002 Å |
| b | 5.578 ± 0.0019 Å |
| c | 22.186 ± 0.007 Å |
| α | 90° |
| β | 101.943 ± 0.019° |
| γ | 90° |
| Cell volume | 780.4 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1702 |
| Residual factor for significantly intense reflections | 0.15 |
| Weighted residual factors for significantly intense reflections | 0.3127 |
| Weighted residual factors for all reflections included in the refinement | 0.3205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.214 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501791.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. |
1501791.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501791.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501791.cif |
| 35143 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501791 via cif-deposit CGI script. |
1501791.cif |
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Users of the data should acknowledge the original authors of the
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