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Information card for entry 2239977
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| Coordinates | 2239977.cif |
|---|---|
| Structure factors | 2239977.hkl |
| Original IUCr paper | HTML |
| Common name | 3,5-dinitrobenzoic acid‒indole-3-lactic acid‒dimethyl sulfoxide |
|---|---|
| Chemical name | 3,5-Dinitrobenzoic acid‒\ 2-hydroxy-3-(1<i>H</i>-indol-3-yl)propenoic acid‒\ <i>d</i>^6^-dimethyl sulfoxide (1/1/1) |
| Formula | C20 H13 D6 N3 O10 S |
| Calculated formula | C20 H13 D6 N3 O10 S |
| SMILES | OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.OC(=C\c1c[nH]c2ccccc12)/C(=O)O.S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H] |
| Title of publication | Crystal structures and hydrogen bonding in the co-crystalline adducts of 3,5-dinitrobenzoic acid with 4-aminosalicylic acid and 2-hydroxy-3-(1<i>H</i>-indol-3-yl)propenoic acid |
| Authors of publication | Smith, Graham; Lynch, Daniel E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 183 - 187 |
| a | 7.6488 ± 0.0006 Å |
| b | 12.3552 ± 0.001 Å |
| c | 13.3768 ± 0.001 Å |
| α | 116.833 ± 0.008° |
| β | 96.274 ± 0.006° |
| γ | 97.626 ± 0.007° |
| Cell volume | 1097.4 ± 0.18 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239977.cif 2239977.hkl |
| 181318 | 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 2/23/99. |
2239977.cif 2239977.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. |
2239977.cif 2239977.hkl |
| 123684 | 2014-09-11 | cif/ hkl/ Adding structures of 2239976, 2239977 via cif-deposit CGI script. |
2239977.cif 2239977.hkl |
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Users of the data should acknowledge the original authors of the
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