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Information card for entry 8104727
Preview
| Coordinates | 8104727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H20 O6 |
|---|---|
| Calculated formula | C18 H20 O6 |
| SMILES | c1cccc2c1cc(c(c2)OCC(=O)OCC)OCC(=O)OCC |
| Title of publication | Crystal structure of diethyl-2,2′-naphthalene-2,3-diylbis(oxy)diacetate, C18H20O6 |
| Authors of publication | Li, Peipei; Huang, Yu; Fan, Yanru; Wang, Hao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 835 - 837 |
| a | 27.191 ± 0.003 Å |
| b | 8.7442 ± 0.0003 Å |
| c | 20.861 ± 0.002 Å |
| α | 90° |
| β | 136.337 ± 0.018° |
| γ | 90° |
| Cell volume | 3424.5 ± 1.2 Å3 |
| Cell temperature | 294.7 ± 0.4 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1505 |
| Weighted residual factors for all reflections included in the refinement | 0.1625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273604 (current) | 2022-03-10 | cif/ Adding structures of 8104727 via cif-deposit CGI script. |
8104727.cif |
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Users of the data should acknowledge the original authors of the
structural data.