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Information card for entry 2233904
Preview
| Coordinates | 2233904.cif |
|---|---|
| Structure factors | 2233904.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,3'-[1,4-Phenylenebis(methylene)]bis(1-propylbenzimidazolium) dichloride dihydrate |
|---|---|
| Formula | C28 H36 Cl2 N4 O2 |
| Calculated formula | C28 H36 Cl2 N4 O2 |
| SMILES | c1(ccc(cc1)Cn1c2ccccc2[n+](c1)CCC)Cn1c[n+](c2ccccc12)CCC.[Cl-].O.[Cl-].O |
| Title of publication | 3,3'-[1,4-Phenylenebis(methylene)]bis(1-propylbenzimidazolium) dichloride dihydrate |
| Authors of publication | Haque, Rosenani A.; Iqbal, Muhammad Adnan; Ahmad, Safaa A.; Chia, Tze Shyang; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o845 - o846 |
| a | 8.1177 ± 0.0005 Å |
| b | 9.1042 ± 0.0005 Å |
| c | 18.3548 ± 0.0011 Å |
| α | 90° |
| β | 94.323 ± 0.002° |
| γ | 90° |
| Cell volume | 1352.66 ± 0.14 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0698 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1787 |
| Weighted residual factors for all reflections included in the refinement | 0.1955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2233904.cif 2233904.hkl |
| 181261 | 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 2/23/39. |
2233904.cif 2233904.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. |
2233904.cif 2233904.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233904.cif 2233904.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. | 2233904.cif 2233904.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233904.cif 2233904.hkl |
| 51156 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233904 via cif-deposit CGI script. |
2233904.cif |
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Users of the data should acknowledge the original authors of the
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