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Information card for entry 4003678
Preview
| Coordinates | 4003678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 N2 O6 |
|---|---|
| Calculated formula | C17 H18 N2 O6 |
| SMILES | O=C(OC)C1=C(NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C)C |
| Title of publication | A Mechanism for Reversible Solid-State Transitions Involving Nitro Torsion |
| Authors of publication | Gui, Yue; Yao, Xin; Guzei, Ilia A.; Aristov, Michael M.; Yu, Junguang; Yu, Lian |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2020 |
| Journal volume | 32 |
| Journal issue | 18 |
| Pages of publication | 7754 - 7765 |
| a | 11.905 ± 0.004 Å |
| b | 10.908 ± 0.003 Å |
| c | 12.779 ± 0.004 Å |
| α | 90° |
| β | 106.98 ± 0.009° |
| γ | 90° |
| Cell volume | 1587.1 ± 0.9 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003678.cif |
| 257104 | 2020-10-04 | cif/ Updating files of 4003674, 4003675, 4003676, 4003677, 4003678, 4003679, 4003680, 4003681, 4003682, 4003683, 4003684 Original log message: Adding full bibliography for 4003674--4003684.cif. |
4003678.cif |
| 256274 | 2020-09-10 | cif/ Adding structures of 4003678 via cif-deposit CGI script. |
4003678.cif |
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Users of the data should acknowledge the original authors of the
structural data.