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Information card for entry 2232465
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| Coordinates | 2232465.cif |
|---|---|
| Structure factors | 2232465.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,3-dichlorobenzene-1,4-diol 2,3-dichlorocyclohexa-2,5-diene-1,4-dione monohydrate |
|---|---|
| Formula | C12 H8 Cl4 O5 |
| Calculated formula | C12 H8 Cl4 O5 |
| SMILES | C1(=O)C(=C(Cl)C(=O)C=C1)Cl.c1(O)c(Cl)c(Cl)c(O)cc1.O |
| Title of publication | 2,3-Dichloro-1,4-hydroquinone 2,3-dichloro-1,4-benzoquinone monohydrate: a quinhydrone-type 1:1 donor-acceptor [<i>D</i>—<i>A</i>] charge-transfer complex |
| Authors of publication | Guégano, Xavier; Hauser, Jürg; Liu, Shi-Xia; Decurtins, Silvio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2967 - o2968 |
| a | 7.15329 ± 0.00014 Å |
| b | 7.19541 ± 0.00015 Å |
| c | 27.2811 ± 0.0005 Å |
| α | 90° |
| β | 92.9738 ± 0.0018° |
| γ | 90° |
| Cell volume | 1402.29 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232465.cif 2232465.hkl |
| 181246 | 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 2/23/24. |
2232465.cif 2232465.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. |
2232465.cif 2232465.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232465.cif 2232465.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. | 2232465.cif 2232465.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232465.cif 2232465.hkl |
| 31127 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232465 via cif-deposit CGI script. |
2232465.cif |
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Users of the data should acknowledge the original authors of the
structural data.