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Information card for entry 2242418
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| Coordinates | 2242418.cif |
|---|---|
| Structure factors | 2242418.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one |
|---|---|
| Formula | C31 H20 O |
| Calculated formula | C31 H20 O |
| SMILES | O=C(c1c2ccccc2cc2ccccc12)/C=C/c1c2ccccc2cc2ccccc12 |
| Title of publication | (<i>E</i>)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study |
| Authors of publication | Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 492 - 496 |
| a | 9.831 ± 0.0017 Å |
| b | 10.7521 ± 0.0018 Å |
| c | 11.3029 ± 0.0019 Å |
| α | 67.146 ± 0.002° |
| β | 73.586 ± 0.002° |
| γ | 78.768 ± 0.002° |
| Cell volume | 1051.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1335 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1421 |
| Weighted residual factors for all reflections included in the refinement | 0.187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206890 (current) | 2018-03-10 | cif/ hkl/ Adding structures of 2242418 via cif-deposit CGI script. |
2242418.cif 2242418.hkl |
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Users of the data should acknowledge the original authors of the
structural data.