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Information card for entry 2239259
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| Coordinates | 2239259.cif |
|---|---|
| Structure factors | 2239259.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5,6-Dimethyl-2-(5-methylthiophen-2-yl)-1-[(5-methylthiophen-2-yl)methyl]-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C20 H20 N2 S2 |
| Calculated formula | C20 H20 N2 S2 |
| SMILES | Cc1ccc(s1)Cn1c(nc2c1cc(C)c(c2)C)c1ccc(s1)C |
| Title of publication | 5,6-Dimethyl-2-(5-methylthiophen-2-yl)-1-[(5-methylthiophen-2-yl)methyl]-1<i>H</i>-benzimidazole |
| Authors of publication | Geiger, David K.; Isaac, Ava L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o488 - o489 |
| a | 6.4453 ± 0.0011 Å |
| b | 10.0228 ± 0.0018 Å |
| c | 14.249 ± 0.003 Å |
| α | 79.171 ± 0.005° |
| β | 83.694 ± 0.005° |
| γ | 83.625 ± 0.006° |
| Cell volume | 894.8 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2239259.cif 2239259.hkl |
| 181892 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239259.cif 2239259.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. |
2239259.cif 2239259.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. |
2239259.cif 2239259.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239259.cif 2239259.hkl |
| 108831 | 2014-04-03 | cif/ hkl/ Adding structures of 2239259 via cif-deposit CGI script. |
2239259.cif 2239259.hkl |
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Users of the data should acknowledge the original authors of the
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