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Information card for entry 2243835
Preview
| Coordinates | 2243835.cif |
|---|---|
| Structure factors | 2243835.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-Benzyl-2-(4-hexyloxyphenyl)-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C19 H22 N2 O |
| Calculated formula | C19 H22 N2 O |
| SMILES | O(c1ccc(c2[nH]c3c(n2)cccc3)cc1)CCCCCC |
| Title of publication | Synthesis and crystal structures of <i>N</i>-H, <i>N</i>-phenyl and <i>N</i>-benzyl-2-(4-hexyloxyphenyl)benzimidazoles |
| Authors of publication | Smirnov, Daniil E.; Tatarin, Sergei V.; Bezzubov, Stanislav I. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 618 - 622 |
| a | 9.3802 ± 0.0013 Å |
| b | 9.4076 ± 0.0013 Å |
| c | 37.235 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3285.8 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.125 |
| Residual factor for significantly intense reflections | 0.0988 |
| Weighted residual factors for significantly intense reflections | 0.2222 |
| Weighted residual factors for all reflections included in the refinement | 0.2332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265247 (current) | 2021-05-15 | cif/ hkl/ Adding structures of 2243833, 2243834, 2243835 via cif-deposit CGI script. |
2243835.cif 2243835.hkl |
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Users of the data should acknowledge the original authors of the
structural data.