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Information card for entry 2232150
Preview
| Coordinates | 2232150.cif |
|---|---|
| Structure factors | 2232150.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,1'-[(2,3,3a,4,5,6,7,7a-Octahydro-1<i>H</i>-1,3-benzimidazole-1,3- diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole) |
|---|---|
| Formula | C21 H24 N8 |
| Calculated formula | C21 H24 N8 |
| SMILES | n1nn(c2c1cccc2)CN1CN([C@H]2[C@H]1CCCC2)Cn1nnc2c1cccc2.n1nn(c2c1cccc2)CN1CN([C@@H]2[C@@H]1CCCC2)Cn1nnc2c1cccc2 |
| Title of publication | 1,1'-[(2,3,3a,4,5,6,7,7a-Octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole) |
| Authors of publication | Rivera, Augusto; Pacheco, Dency José; Ríos-Motta, Jaime; Pojarová, Michaela; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3071 |
| a | 11.9474 ± 0.0002 Å |
| b | 5.9406 ± 0.0001 Å |
| c | 27.3861 ± 0.0004 Å |
| α | 90° |
| β | 90.861 ± 0.001° |
| γ | 90° |
| Cell volume | 1943.5 ± 0.05 Å3 |
| Cell temperature | 119.9 K |
| Ambient diffraction temperature | 119.9 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2232150.cif 2232150.hkl |
| 181243 | 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 2/23/21. |
2232150.cif 2232150.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. |
2232150.cif 2232150.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232150.cif 2232150.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232150.cif 2232150.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232150.cif 2232150.hkl |
| 30792 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232150 via cif-deposit CGI script. |
2232150.cif |
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