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Information card for entry 2242936
Preview
| Coordinates | 2242936.cif |
|---|---|
| Structure factors | 2242936.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[4-(1<i>H</i>-Benzo[<i>d</i>]imidazole-2-yl)phenoxy]phthalonitrile dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C23 H18 N4 O2 S |
| Calculated formula | C23 H18 N4 O2 S |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 4-[4-(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl)phenoxy]phthalonitrile dimethyl sulfoxide monosolvate |
| Authors of publication | Demir Kanmazalp, Sibel; Şen, Pınar; Dege, Necmi; Yildiz, Salih Zeki; Ozdemir, Namık; Golenya, Irina A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 780 - 784 |
| a | 20.9154 ± 0.0011 Å |
| b | 11.4208 ± 0.0006 Å |
| c | 8.8938 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2124.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.101 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.833 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242936.cif 2242936.hkl |
| 215134 | 2019-05-14 | cif/ hkl/ Adding structures of 2242936 via cif-deposit CGI script. |
2242936.cif 2242936.hkl |
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Users of the data should acknowledge the original authors of the
structural data.