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Information card for entry 2023117
Preview
| Coordinates | 2023117.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-(6-Amino-5-nitronaphthalen-2-yl)ethanone |
|---|---|
| Formula | C12 H10 N2 O3 |
| Calculated formula | C12 H10 N2 O3 |
| Title of publication | Crystal structure characterization, Hirshfeld surface analysis, and DFT calculation studies of 1-(6-amino-5-nitronaphthalen-2-yl)ethanone |
| Authors of publication | Shi, Xin-Wei; Bai, Ming-sheng; Zheng, Shao-Jun; Lu, Qiang-Qiang; Li, Gen; Zhou, Ya-Fu |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 6 |
| a | 8.1208 ± 0.0013 Å |
| b | 8.2262 ± 0.0014 Å |
| c | 9.5944 ± 0.0015 Å |
| α | 73.338 ± 0.004° |
| β | 72.167 ± 0.004° |
| γ | 62.966 ± 0.004° |
| Cell volume | 535.19 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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