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Information card for entry 2232386
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| Coordinates | 2232386.cif |
|---|---|
| Structure factors | 2232386.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | ethylenediaminium 4,4'-sulfonyldibenzoate |
|---|---|
| Chemical name | Ethane-1,2-diaminium 4,4'-sulfonyldibenzoate |
| Formula | C16 H18 N2 O6 S |
| Calculated formula | C16 H18 N2 O6 S |
| SMILES | O=S(=O)(c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-].C([NH3+])C[NH3+] |
| Title of publication | Ethane-1,2-diaminium 4,4'-sulfonyldibenzoate |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2966 |
| a | 15.286 ± 0.0008 Å |
| b | 4.8436 ± 0.0002 Å |
| c | 11.9803 ± 0.0006 Å |
| α | 90° |
| β | 111.812 ± 0.006° |
| γ | 90° |
| Cell volume | 823.51 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
2232386.cif 2232386.hkl |
| 181245 | 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 2/23/23. |
2232386.cif 2232386.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. |
2232386.cif 2232386.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232386.cif 2232386.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. | 2232386.cif 2232386.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232386.cif 2232386.hkl |
| 31043 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232386 via cif-deposit CGI script. |
2232386.cif |
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Users of the data should acknowledge the original authors of the
structural data.