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Information card for entry 2238245
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| Coordinates | 2238245.cif |
|---|---|
| Structure factors | 2238245.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>,<i>N</i>'-Dihydroxybenzene-1,2:4,5-tetracarboximide dihydrate |
|---|---|
| Chemical name | 2,6-Dihydroxy-1<i>H</i>,2<i>H</i>,3<i>H</i>,5<i>H</i>,6<i>H</i>,7<i>H</i>-pyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7-tetrone dihydrate |
| Formula | C10 H8 N2 O8 |
| Calculated formula | C10 H8 N2 O8 |
| SMILES | O=C1c2cc3c(cc2C(=O)N1O)C(=O)N(C3=O)O.O.O |
| Title of publication | <i>N</i>,<i>N</i>'-Dihydroxybenzene-1,2:4,5-tetracarboximide dihydrate |
| Authors of publication | Centore, Roberto; Carella, Antonio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1152 - o1153 |
| a | 6.874 ± 0.003 Å |
| b | 10.189 ± 0.005 Å |
| c | 8.099 ± 0.004 Å |
| α | 90° |
| β | 106.58 ± 0.02° |
| γ | 90° |
| Cell volume | 543.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (current) | 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 2/23/82. |
2238245.cif 2238245.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. |
2238245.cif 2238245.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238245.cif 2238245.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238245.cif 2238245.hkl |
| 87500 | 2013-08-27 | cif/ Adding structures of 2238245 via cif-deposit CGI script. |
2238245.cif |
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Users of the data should acknowledge the original authors of the
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