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Information card for entry 2239976
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| Coordinates | 2239976.cif |
|---|---|
| Structure factors | 2239976.hkl |
| Original IUCr paper | HTML |
| Common name | 3,5-dinitrobenzoic acid‒4-aminosalicylic acid hydrate |
|---|---|
| Chemical name | 4-Amino-2-hydroxybenzoic acid‒3,5-dinitrobenzoic acid‒water (2/2/0.4) |
| Formula | C14 H11.4 N3 O9.2 |
| Calculated formula | C14 H11.4 N3 O9.2 |
| 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 | 7.0717 ± 0.0005 Å |
| b | 7.5974 ± 0.0004 Å |
| c | 28.7175 ± 0.0019 Å |
| α | 87.926 ± 0.005° |
| β | 86.498 ± 0.006° |
| γ | 87.584 ± 0.005° |
| Cell volume | 1537.77 ± 0.17 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0854 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| 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. |
2239976.cif 2239976.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. |
2239976.cif 2239976.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. |
2239976.cif 2239976.hkl |
| 123684 | 2014-09-11 | cif/ hkl/ Adding structures of 2239976, 2239977 via cif-deposit CGI script. |
2239976.cif 2239976.hkl |
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Users of the data should acknowledge the original authors of the
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