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Information card for entry 2237427
Preview
| Coordinates | 2237427.cif |
|---|---|
| Structure factors | 2237427.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4-Bromo-<i>N</i>-{(<i>E</i>)-3-[(4-bromo-2- methylphenyl)imino]butan-2-ylidene}-2-methylaniline |
|---|---|
| Formula | C18 H18 Br2 N2 |
| Calculated formula | C18 H18 Br2 N2 |
| SMILES | Brc1ccc(c(c1)C)/N=C(/C(=N/c1ccc(cc1C)Br)C)C |
| Title of publication | (<i>E</i>)-4-Bromo-<i>N</i>-{(<i>E</i>)-3-[(4-bromo-2-methylphenyl)imino]butan-2-ylidene}-2-methylaniline |
| Authors of publication | Yao, Jin-Li; Zhang, Xu; Li, Hong-Yan; Ye, Jian-Qing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o199 |
| a | 13.625 ± 0.013 Å |
| b | 7.495 ± 0.007 Å |
| c | 17.029 ± 0.017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1739 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1264 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
2237427.cif 2237427.hkl |
| 181296 | 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 2/23/74. |
2237427.cif 2237427.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. |
2237427.cif 2237427.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. | 2237427.cif 2237427.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237427.cif 2237427.hkl |
| 75451 | 2013-03-09 | cif/ Adding structures of 2237427 via cif-deposit CGI script. |
2237427.cif |
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Users of the data should acknowledge the original authors of the
structural data.