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Information card for entry 7228398
Preview
| Coordinates | 7228398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H10 O4 |
|---|---|
| Calculated formula | C10 H10 O4 |
| SMILES | C1(=O)O[C@H](CO1)[C@@H](c1ccccc1)O |
| Title of publication | An in situ formed Ca2±-crown ether complex and its use in CO2-fixation reactions with terminal and internal epoxides |
| Authors of publication | Steinbauer, J.; Spannenberg, A.; Werner, T. |
| Journal of publication | Green Chem. |
| Year of publication | 2017 |
| a | 8.6487 ± 0.0002 Å |
| b | 9.628 ± 0.0002 Å |
| c | 10.6343 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 885.51 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197592 (current) | 2017-06-07 | cif/ Adding structures of 7228397, 7228398 via cif-deposit CGI script. |
7228398.cif |
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