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Information card for entry 2238617
Preview
| Coordinates | 2238617.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 6-Chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1H-benzimidazole (0.94/0.06) |
|---|---|
| Chemical name | 5-Chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1<i>H</i>-benzimidazole–\ 6-chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1<i>H</i>-benzimidazole (0.94/0.06) |
| Formula | C16 H11 Cl N2 S2 |
| Calculated formula | C16 H11 Cl N2 S2 |
| SMILES | Clc1ccc2c(c1)nc(n2Cc1cccs1)c1cccs1 |
| Title of publication | 5-Chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1<i>H</i>-benzimidazole–6-chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1<i>H</i>-benzimidazole (0.94/0.06) |
| Authors of publication | Geiger, David K.; Nellist, Michael R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | o1539 - o1540 |
| a | 12.7407 ± 0.0011 Å |
| b | 10.5126 ± 0.0008 Å |
| c | 22.955 ± 0.002 Å |
| α | 90° |
| β | 100.461 ± 0.003° |
| γ | 90° |
| Cell volume | 3023.4 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2238617.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. |
2238617.cif |
| 89557 | 2013-11-06 | cif/ Adding structures of 2238617 via cif-deposit CGI script. |
2238617.cif |
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Users of the data should acknowledge the original authors of the
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