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Information card for entry 2300680
Preview
| Coordinates | 2300680.cif |
|---|---|
| Structure factors | 2300680.hkl |
| Original paper (by DOI) | HTML |
| Formula | C14 H10 N2 O4 |
|---|---|
| Calculated formula | C14 H10 N2 O4 |
| SMILES | O=C1C(O)=C([O-])C1=O.[nH+]1ccc(c2ccncc2)cc1 |
| Title of publication | An electric field cell for performing <i>in situ</i> single-crystal synchrotron X-ray diffraction |
| Authors of publication | Saunders, Lucy K.; Yeung, Hamish H.-M.; Warren, Mark R.; Smith, Peter; Gurney, Stuart; Dodsworth, Stephen F.; Vitorica-Yrezabal, Inigo J.; Wilcox, Adrian; Hathaway, Paul V.; Preece, Geoff; Roberts, Paul; Barnett, Sarah A.; Allan, David R. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2021 |
| Journal volume | 54 |
| Journal issue | 5 |
| Pages of publication | 1349 - 1359 |
| a | 3.8006 ± 0.0001 Å |
| b | 11.2125 ± 0.0003 Å |
| c | 27.4464 ± 0.0007 Å |
| α | 90° |
| β | 92.272 ± 0.003° |
| γ | 90° |
| Cell volume | 1168.69 ± 0.05 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.534 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269852 (current) | 2021-10-07 | cif/ Updating files of 2300680, 2300681, 2300682 Original log message: Adding full bibliography for 2300680--2300682.cif. |
2300680.cif 2300680.hkl |
| 268484 | 2021-09-05 | cif/ hkl/ Adding structures of 2300680, 2300681, 2300682 via cif-deposit CGI script. |
2300680.cif 2300680.hkl |
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Users of the data should acknowledge the original authors of the
structural data.