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Information card for entry 2023247
Preview
| Coordinates | 2023247.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-Methoxy-5-nitroaniline |
|---|---|
| Formula | C7 H8 N2 O3 |
| Calculated formula | C7 H8 N2 O3 |
| Title of publication | Color center creation by dipole stacking in crystals of 2-methoxy-5-nitroaniline |
| Authors of publication | Filley, Jonathan |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 10 |
| a | 7.14981 ± 0.00011 Å |
| b | 9.79512 ± 0.00011 Å |
| c | 10.74206 ± 0.00014 Å |
| α | 90° |
| β | 96.9437 ± 0.0014° |
| γ | 90° |
| Cell volume | 746.784 ± 0.017 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294712 (current) | 2024-09-11 | cif/ Adding structures of 2023247 via cif-deposit CGI script. |
2023247.cif |
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