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Information card for entry 2108802
Preview
| Coordinates | 2108802.cif |
|---|---|
| Structure factors | 2108802.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4'-Iodo-4-nitrochalcone |
|---|---|
| Chemical name | (2<i>E</i>)-1-(4-Iodophenyl)-3-(4-nitrophenyl)prop-2-en-1-one |
| Formula | C15 H10 I N O3 |
| Calculated formula | C15 H10 I N O3 |
| SMILES | Ic1ccc(C(=O)/C=C/c2ccc(N(=O)=O)cc2)cc1 |
| Title of publication | Structural effects of halogen bonding in iodochalcones |
| Authors of publication | Hamilton, Victoria; Harris, Connah; Hall, Charlie L.; Potticary, Jason; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Pridmore, Natalie E.; Sparkes, Hazel A.; Hall, Simon R. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 3 |
| a | 17.9016 ± 0.0007 Å |
| b | 5.8824 ± 0.0002 Å |
| c | 25.4871 ± 0.0009 Å |
| α | 90° |
| β | 94.427 ± 0.002° |
| γ | 90° |
| Cell volume | 2675.9 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265211 (current) | 2021-05-14 | cif/ hkl/ Adding structures of 2108800, 2108801, 2108802 via cif-deposit CGI script. |
2108802.cif 2108802.hkl |
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Users of the data should acknowledge the original authors of the
structural data.