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Information card for entry 2239755
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| Coordinates | 2239755.cif |
|---|---|
| Structure factors | 2239755.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Z-1,4-dione |
|---|---|
| Chemical name | (<i>Z</i>)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione |
| Formula | C16 H8 Cl4 O2 |
| Calculated formula | C16 H8 Cl4 O2 |
| SMILES | c1(ccc(cc1)Cl)C(=O)C(=C(C(=O)c1ccc(cc1)Cl)\Cl)\Cl |
| Title of publication | (<i>Z</i>)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione |
| Authors of publication | Tittal, Ram K.; Kumar, Satish; Ram, R. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o861 - o862 |
| a | 19.065 ± 0.002 Å |
| b | 28.668 ± 0.004 Å |
| c | 11.88 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6493.1 ± 1.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A b a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1366 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| 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. |
2239755.cif 2239755.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239755.cif 2239755.hkl |
| 181316 | 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 2/23/97. |
2239755.cif 2239755.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239755.cif 2239755.hkl |
| 120006 | 2014-07-11 | cif/ hkl/ Adding structures of 2239755 via cif-deposit CGI script. |
2239755.cif 2239755.hkl |
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