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Information card for entry 2225772
Preview
| Coordinates | 2225772.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1,3-Bis(ethoxymethyl)-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione |
|---|---|
| Formula | C13 H18 N2 O2 S |
| Calculated formula | C13 H18 N2 O2 S |
| SMILES | S=C1N(c2c(N1COCC)cccc2)COCC |
| Title of publication | 1,3-Bis(ethoxymethyl)-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione |
| Authors of publication | Rivera, Augusto; Mejia-Camacho, Alexander; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1135 - o1136 |
| a | 4.7176 ± 0.0002 Å |
| b | 16.0664 ± 0.0006 Å |
| c | 17.5128 ± 0.0006 Å |
| α | 90° |
| β | 96.524 ± 0.003° |
| γ | 90° |
| Cell volume | 1318.78 ± 0.09 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.09 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2225772.cif |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225772.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2225772.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225772.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225772.cif |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225772.cif |
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Users of the data should acknowledge the original authors of the
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