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Information card for entry 2243149
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| Coordinates | 2243149.cif |
|---|---|
| Structure factors | 2243149.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-[3,6-bis(pyridin-2-yl)pyridazin-4-yl]benzoate |
|---|---|
| Formula | C22 H16 N4 O2 |
| Calculated formula | C22 H16 N4 O2 |
| SMILES | O=C(OC)c1ccc(c2cc(nnc2c2ncccc2)c2ncccc2)cc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of methyl 4-[3,6-bis(pyridin-2-yl)pyridazin-4-yl]benzoate |
| Authors of publication | Filali, Mouad; El Ghayati, Lhoussaine; Hökelek, Tuncer; Mague, Joel T.; Ben-Tama, Abdessalam; El Hadrami, El Mestafa; Sebbar, Nada Kheira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 11 |
| Pages of publication | 1672 - 1678 |
| a | 6.0464 ± 0.0001 Å |
| b | 11.7175 ± 0.0003 Å |
| c | 13.2931 ± 0.0003 Å |
| α | 95.735 ± 0.001° |
| β | 95.813 ± 0.001° |
| γ | 101.78 ± 0.001° |
| Cell volume | 910.16 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219490 (current) | 2019-10-24 | cif/ hkl/ Adding structures of 2243149 via cif-deposit CGI script. |
2243149.cif 2243149.hkl |
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Users of the data should acknowledge the original authors of the
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