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Information card for entry 1557478
Preview
| Coordinates | 1557478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 N O4 |
|---|---|
| Calculated formula | C10 H13 N O4 |
| SMILES | O=C(OCC)c1[nH]c(cc1)C(=O)OCC |
| Title of publication | Diethyl Pyrrole-2,5-Dicarboxylate |
| Authors of publication | Aitken, R.; Bloomfield, Charles; McGeachie, Liam; Slawin, Alexandra |
| Journal of publication | Molbank |
| Year of publication | 2020 |
| Journal volume | 2020 |
| Journal issue | 1 |
| Pages of publication | M1117 |
| a | 15.552 ± 0.007 Å |
| b | 4.355 ± 0.002 Å |
| c | 16.234 ± 0.007 Å |
| α | 90° |
| β | 107.41 ± 0.011° |
| γ | 90° |
| Cell volume | 1049.1 ± 0.8 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1456 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249073 (current) | 2020-03-05 | cif/ Adding structures of 1557478 via cif-deposit CGI script. |
1557478.cif |
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Users of the data should acknowledge the original authors of the
structural data.