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Information card for entry 2237133
Preview
| Coordinates | 2237133.cif |
|---|---|
| Structure factors | 2237133.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,6-Dichloroaniline–4-(2,6-dichloroanilino)pent-3-en-2-one (1/2) |
|---|---|
| Formula | C28 H27 Cl6 N3 O2 |
| Calculated formula | C28 H27 Cl6 N3 O2 |
| SMILES | Clc1cccc(c1N)Cl.CC(=C/C(=O)C)/Nc1c(Cl)cccc1Cl.CC(=C/C(=O)C)/Nc1c(Cl)cccc1Cl |
| Title of publication | 2,6-Dichloroaniline–4-(2,6-dichloroanilino)pent-3-en-2-one (1/2) |
| Authors of publication | Venter, Gertruida J. S.; Steyl, Gideon; Roodt, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o34 - o35 |
| a | 15.714 ± 0.0001 Å |
| b | 8.721 ± 0.0002 Å |
| c | 22.995 ± 0.0004 Å |
| α | 90° |
| β | 104.794 ± 0.001° |
| γ | 90° |
| Cell volume | 3046.81 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2237133.cif 2237133.hkl |
| 181293 | 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 2/23/71. |
2237133.cif 2237133.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. |
2237133.cif 2237133.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237133.cif 2237133.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. | 2237133.cif 2237133.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237133.cif 2237133.hkl |
| 73349 | 2013-02-20 | cif/ Adding structures of 2237133 via cif-deposit CGI script. |
2237133.cif |
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Users of the data should acknowledge the original authors of the
structural data.