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Information card for entry 4119729
Preview
| Coordinates | 4119729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H16 O7 |
|---|---|
| Calculated formula | C10 H16 O7 |
| SMILES | C1(=O)OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)OC)OC)OC |
| Title of publication | Polycarbonates Derived from Glucose via an Organocatalytic Approach |
| Authors of publication | Koichiro Mikami; Alexander T. Lonnecker; Tiffany P. Gustafson; Nathanael F. Zinnel; Pei-Jing Pai; David H. Russell; Karen L. Wooley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 6826 - 6829 |
| a | 8.2828 ± 0.0008 Å |
| b | 8.5783 ± 0.001 Å |
| c | 12.4406 ± 0.0014 Å |
| α | 80.819 ± 0.009° |
| β | 87.674 ± 0.008° |
| γ | 89.574 ± 0.008° |
| Cell volume | 871.89 ± 0.17 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119729.cif |
| 178968 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/97. |
4119729.cif |
| 103905 | 2014-03-07 | cif/ Adding structures of 4119729 via cif-deposit CGI script. |
4119729.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.