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Information card for entry 2242785
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| Coordinates | 2242785.cif |
|---|---|
| Structure factors | 2242785.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-(4-Fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one |
|---|---|
| Formula | C15 H10 F N O3 |
| Calculated formula | C15 H10 F N O3 |
| SMILES | Fc1ccc(/C=C/C(=O)c2ccc(N(=O)=O)cc2)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (<i>E</i>)-3-(4-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one |
| Authors of publication | Wong, Qin Ai; Chia, Tze Shyang; Kwong, Huey Chong; Chidan Kumar, C. S.; Quah, Ching Kheng; Arafath, Md. Azharul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 53 - 57 |
| a | 3.886 ± 0.0005 Å |
| b | 13.2324 ± 0.0016 Å |
| c | 24.199 ± 0.003 Å |
| α | 90° |
| β | 91.963 ± 0.002° |
| γ | 90° |
| Cell volume | 1243.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1247 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212634 (current) | 2018-12-18 | cif/ hkl/ Adding structures of 2242785 via cif-deposit CGI script. |
2242785.cif 2242785.hkl |
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Users of the data should acknowledge the original authors of the
structural data.