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Information card for entry 2229767
Preview
| Coordinates | 2229767.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-Dibromo-2,2'-{[(3a<i>S</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylidene)}diphenol |
|---|---|
| Formula | C21 H24 Br2 N2 O2 |
| Calculated formula | C21 H24 Br2 N2 O2 |
| SMILES | Oc1ccc(cc1CN1CN([C@@H]2[C@@H]1CCCC2)Cc1cc(Br)ccc1O)Br |
| Title of publication | 4,4'-Dibromo-2,2'-{[(3a<i>S</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylidene)}diphenol |
| Authors of publication | Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o753 |
| a | 5.9645 ± 0.0002 Å |
| b | 18.5497 ± 0.0004 Å |
| c | 9.0494 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1001.22 ± 0.05 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0146 |
| Residual factor for significantly intense reflections | 0.0145 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections included in the refinement | 0.0493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| 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. |
2229767.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2229767.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229767.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229767.cif |
| 19239 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229767 via cif-deposit CGI script. |
2229767.cif |
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