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Information card for entry 2237426
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| Coordinates | 2237426.cif |
|---|---|
| Structure factors | 2237426.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-4-Bromo-<i>N</i>-{(<i>Z</i>)-3-[(4-bromo-2,6- diisopropylphenyl)imino]butan-2-ylidene}-2,6-diisopropylaniline |
|---|---|
| Formula | C28 H38 Br2 N2 |
| Calculated formula | C28 H38 Br2 N2 |
| SMILES | CC(c1cc(Br)cc(c1/N=C(/C(=N/c1c(cc(cc1C(C)C)Br)C(C)C)C)C)C(C)C)C |
| Title of publication | (<i>Z</i>)-4-Bromo-<i>N</i>-{(<i>Z</i>)-3-[(4-bromo-2,6-diisopropylphenyl)imino]butan-2-ylidene}-2,6-diisopropylaniline |
| Authors of publication | Zhang, Cun; Wu, Guo-Fan; Huang, Bao-Mei; Lu, Xiao-Quan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o216 |
| a | 9.099 ± 0.003 Å |
| b | 12.199 ± 0.004 Å |
| c | 13.566 ± 0.005 Å |
| α | 90° |
| β | 104.905 ± 0.005° |
| γ | 90° |
| Cell volume | 1455.1 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.114 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.14 |
| Weighted residual factors for all reflections included in the refinement | 0.1787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| 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. |
2237426.cif 2237426.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. |
2237426.cif 2237426.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. |
2237426.cif 2237426.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. | 2237426.cif 2237426.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237426.cif 2237426.hkl |
| 75450 | 2013-03-09 | cif/ Adding structures of 2237426 via cif-deposit CGI script. |
2237426.cif |
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Users of the data should acknowledge the original authors of the
structural data.