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Information card for entry 2230117
Preview
| Coordinates | 2230117.cif |
|---|---|
| Structure factors | 2230117.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Tosyl-2-[(1-tosyl-1<i>H</i>-benzimidazol-2-yl)methylsulfanyl]-1<i>H</i>- benzimidazole |
|---|---|
| Formula | C29 H24 N4 O4 S3 |
| Calculated formula | C29 H24 N4 O4 S3 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)n1c(SCc2nc3c(n2S(=O)(=O)c2ccc(cc2)C)cccc3)nc2c1cccc2 |
| Title of publication | 1-Tosyl-2-[(1-tosyl-1<i>H</i>-benzimidazol-2-yl)methylsulfanyl]-1<i>H</i>-benzimidazole |
| Authors of publication | N. Al-Mohammed, Nassir; Alias, Yatimah; Abdullah, Zanariah; Khaledi, Hamid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1043 |
| a | 8.2524 ± 0.0006 Å |
| b | 13.5905 ± 0.001 Å |
| c | 13.8117 ± 0.001 Å |
| α | 62.5191 ± 0.0008° |
| β | 75.409 ± 0.0009° |
| γ | 85.993 ± 0.0009° |
| Cell volume | 1327.99 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2230117.cif 2230117.hkl |
| 181223 | 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 2/23/01. |
2230117.cif 2230117.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. |
2230117.cif 2230117.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230117.cif 2230117.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. | 2230117.cif 2230117.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230117.cif 2230117.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230117.cif 2230117.hkl |
| 20187 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230117 via cif-deposit CGI script. |
2230117.cif |
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Users of the data should acknowledge the original authors of the
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