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Information card for entry 4003674
Preview
| Coordinates | 4003674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 N2 O6 |
|---|---|
| Calculated formula | C17 H18 N2 O6 |
| 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 | 9.696 ± 0.002 Å |
| b | 14.231 ± 0.003 Å |
| c | 14.463 ± 0.003 Å |
| α | 61.9 ± 0.03° |
| β | 80.4 ± 0.01° |
| γ | 81.798 ± 0.01° |
| Cell volume | 1731 ± 0.8 Å3 |
| Cell temperature | 338 K |
| Ambient diffraction temperature | 338.01 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0993 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1744 |
| Weighted residual factors for all reflections included in the refinement | 0.1976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4003674.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. |
4003674.cif |
| 256270 | 2020-09-10 | cif/ Adding structures of 4003674 via cif-deposit CGI script. |
4003674.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.