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Information card for entry 2239267
Preview
| Coordinates | 2239267.cif |
|---|---|
| Structure factors | 2239267.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(4-Fluorobenzyl)-2-(pyridin-2-yl)-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C19 H14 F N3 |
| Calculated formula | C19 H14 F N3 |
| SMILES | Fc1ccc(cc1)Cn1c(nc2c1cccc2)c1ccccn1 |
| Title of publication | 1-(4-Fluorobenzyl)-2-(pyridin-2-yl)-1<i>H</i>-benzimidazole |
| Authors of publication | Çelik, Ömer; Anĝay, Fırat; Gündoĝan, Mustafa; Ulusoy, Mahmut |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o485 |
| a | 4.7363 ± 0.0005 Å |
| b | 15.4102 ± 0.0017 Å |
| c | 20.953 ± 0.002 Å |
| α | 90° |
| β | 95.363 ± 0.008° |
| γ | 90° |
| Cell volume | 1522.6 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2239267.cif 2239267.hkl |
| 181892 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239267.cif 2239267.hkl |
| 181311 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/92. |
2239267.cif 2239267.hkl |
| 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. |
2239267.cif 2239267.hkl |
| 108839 | 2014-04-03 | cif/ hkl/ Adding structures of 2239267 via cif-deposit CGI script. |
2239267.cif 2239267.hkl |
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