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Information card for entry 2243409
Preview
| Coordinates | 2243409.cif |
|---|---|
| Structure factors | 2243409.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Dimethoxy-2,5-bis[2-(4-nitrophenyl)ethenyl]benzene |
|---|---|
| Formula | C24 H20 N2 O6 |
| Calculated formula | C24 H20 N2 O6 |
| SMILES | c1(OC)cc(c(cc1/C=C/c1ccc(N(=O)=O)cc1)OC)/C=C/c1ccc(N(=O)=O)cc1 |
| Title of publication | Molecular and crystal structure, optical properties and DFT studies of 1,4-dimethoxy-2,5-bis[2-(4-nitrophenyl)ethenyl]benzene |
| Authors of publication | Bogdanov, Georgii; Oskolkov, Evgenii; Bustos, Jenna; Glebov, Viktor; Tillotson, John P.; Timofeeva, Tatiana V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 940 - 943 |
| a | 7.9074 ± 0.001 Å |
| b | 12.4794 ± 0.0016 Å |
| c | 10.6248 ± 0.0014 Å |
| α | 90° |
| β | 102.394 ± 0.003° |
| γ | 90° |
| Cell volume | 1024 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.0712 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252479 (current) | 2020-05-30 | cif/ hkl/ Adding structures of 2243409 via cif-deposit CGI script. |
2243409.cif 2243409.hkl |
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Users of the data should acknowledge the original authors of the
structural data.