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Information card for entry 2226161
Preview
| Coordinates | 2226161.cif |
|---|---|
| Structure factors | 2226161.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(2-Carboxyphenyl)disulfanyl]benzoic acid–4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (1/2) |
|---|---|
| Formula | C38 H28 N2 O10 S4 |
| Calculated formula | C38 H28 N2 O10 S4 |
| SMILES | c1(ccn(=O)cc1)c1ccn(cc1)=O.O=C(O)c1c(SSc2c(C(=O)O)cccc2)cccc1.C(=O)(c1c(cccc1)SSc1c(cccc1)C(=O)O)O |
| Title of publication | 2-[(2-Carboxyphenyl)disulfanyl]benzoic acid–4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (1/2) |
| Authors of publication | Moreno-Fuquen, Rodolfo; Ellena, Javier; De Simone, Carlos A.; Ribeiro, Leandro; De Almeida Santos, Regina Helena |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1442 |
| a | 21.314 ± 0.002 Å |
| b | 10.5621 ± 0.0008 Å |
| c | 16.005 ± 0.008 Å |
| α | 90° |
| β | 105.412 ± 0.008° |
| γ | 90° |
| Cell volume | 3473.5 ± 1.8 Å3 |
| Cell temperature | 291 K |
| Ambient diffraction temperature | 291 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.066 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.189 |
| Weighted residual factors for all reflections included in the refinement | 0.192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2226161.cif 2226161.hkl |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2226161.cif 2226161.hkl |
| 181182 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/61. |
2226161.cif 2226161.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2226161.cif 2226161.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226161.cif 2226161.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. | 2226161.cif 2226161.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226161.cif 2226161.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226161.cif 2226161.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226161.cif |
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Users of the data should acknowledge the original authors of the
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