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Information card for entry 2233792
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| Coordinates | 2233792.cif |
|---|---|
| Structure factors | 2233792.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1:1 Dapsone-3,5-dinitrobenzoic acid adduct |
|---|---|
| Chemical name | 4-[(4-Aminophenyl)sulfonyl]aniline–3,5-dinitrobenzoic acid (1/1) |
| Formula | C19 H16 N4 O8 S |
| Calculated formula | C19 H16 N4 O8 S |
| SMILES | S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1.O=C(O)c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | 4-[(4-Aminophenyl)sulfonyl]aniline–3,5-dinitrobenzoic acid (1/1) |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o669 |
| a | 5.8222 ± 0.0004 Å |
| b | 15.5982 ± 0.001 Å |
| c | 10.7299 ± 0.0009 Å |
| α | 90° |
| β | 97.693 ± 0.006° |
| γ | 90° |
| Cell volume | 965.67 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0875 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| 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. |
2233792.cif 2233792.hkl |
| 181259 | 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 2/23/37. |
2233792.cif 2233792.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. |
2233792.cif 2233792.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233792.cif 2233792.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. | 2233792.cif 2233792.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233792.cif 2233792.hkl |
| 51043 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233792 via cif-deposit CGI script. |
2233792.cif |
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Users of the data should acknowledge the original authors of the
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