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Information card for entry 2238794
Preview
| Coordinates | 2238794.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(2,4-Difluorophenyl)-4,5-dimethyl-1-(4-methylphenyl)-1<i>H</i>-imidazole monohydrate |
|---|---|
| Formula | C18 H18 F2 N2 O |
| Calculated formula | C18 H18 F2 N2 O |
| SMILES | Cc1ccc(cc1)n1c(C)c(nc1c1ccc(cc1F)F)C.O |
| Title of publication | 2-(2,4-Difluorophenyl)-4,5-dimethyl-1-(4-methylphenyl)-1<i>H</i>-imidazole monohydrate |
| Authors of publication | Srinivasan, Natesan; Rizwana Begum, Syed Rafee Ahamed; Hema, Ramu; Sridhar, Balasubramanian; Anitha, Azhagan Ganapathi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1599 - o1600 |
| a | 7.9424 ± 0.0009 Å |
| b | 14.5238 ± 0.0016 Å |
| c | 14.6561 ± 0.0016 Å |
| α | 75.087 ± 0.002° |
| β | 89.99 ± 0.002° |
| γ | 86.012 ± 0.002° |
| Cell volume | 1629.5 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238794.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238794.cif |
| 91211 | 2013-12-09 | cif/ Adding structures of 2238794 via cif-deposit CGI script. |
2238794.cif |
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Users of the data should acknowledge the original authors of the
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