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Information card for entry 2240716
Preview
| Coordinates | 2240716.cif |
|---|---|
| Structure factors | 2240716.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,3-Bis(4-methylbenzyl)-1<i>H</i>-1,3-benzimidazol-3-ium bromide monohydrate |
|---|---|
| Formula | C23 H25 Br N2 O |
| Calculated formula | C23 H25 Br N2 O |
| SMILES | [Br-].n1(c2c([n+](c1)Cc1ccc(cc1)C)cccc2)Cc1ccc(cc1)C.O |
| Title of publication | Crystal structure of 1,3-bis(4-methylbenzyl)-1<i>H</i>-1,3-benzimidazol-3-ium bromide monohydrate |
| Authors of publication | Çelikesir, Sevim Türktekin; Çelik, Ömer; Akkoç, Senem; İlhan, İlhan Özer; Gök, Yetkin; Akkurt, Mehmet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o10 - o11 |
| a | 9.3846 ± 0.0003 Å |
| b | 9.7174 ± 0.0003 Å |
| c | 12.5603 ± 0.0004 Å |
| α | 76.405 ± 0.002° |
| β | 84.739 ± 0.002° |
| γ | 72.696 ± 0.002° |
| Cell volume | 1062.65 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240716.cif 2240716.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240716.cif 2240716.hkl |
| 136875 | 2015-05-18 | cif/ hkl/ Adding structures of 2240716 via cif-deposit CGI script. |
2240716.cif 2240716.hkl |
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Users of the data should acknowledge the original authors of the
structural data.