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Information card for entry 2022579
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| Coordinates | 2022579.cif |
|---|---|
| Structure factors | 2022579.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3'-{[(1<i>E</i>,2<i>E</i>)-Ethane-1,2-diylidene]bis(azanylylidene)}bis(4-methylbenzoate) |
|---|---|
| Formula | C20 H20 N2 O4 |
| Calculated formula | C20 H20 N2 O4 |
| SMILES | C(=O)(c1ccc(c(c1)/N=C/C=N/c1c(ccc(C(=O)OC)c1)C)C)OC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of dimethyl 3,3′-{[(1E,2E)-ethane-1,2-diylidene]bis(azanylylidene)}bis(4-methylbenzoate) |
| Authors of publication | Yeşilbağ, Semanur; Çınar, Emine Berrin; Dege, Necmi; Ağar, Erbil; Saif, Eiad |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| a | 4.6003 ± 0.0005 Å |
| b | 6.2969 ± 0.0005 Å |
| c | 30.726 ± 0.004 Å |
| α | 90° |
| β | 90.886 ± 0.009° |
| γ | 90° |
| Cell volume | 889.95 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273205 (current) | 2022-03-02 | cif/ hkl/ Adding structures of 2022579 via cif-deposit CGI script. |
2022579.cif 2022579.hkl |
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Users of the data should acknowledge the original authors of the
structural data.