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Information card for entry 2233085
Preview
| Coordinates | 2233085.cif |
|---|---|
| Structure factors | 2233085.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-3-Chloro-<i>N</i>-[(<i>Z</i>)-3-(3-chloro-2-methylphenylimino)butan- 2-ylidene]-2-methylaniline |
|---|---|
| Formula | C18 H18 Cl2 N2 |
| Calculated formula | C18 H18 Cl2 N2 |
| SMILES | CC(=N\c1cccc(c1C)Cl)/C(=N/c1cccc(c1C)Cl)C |
| Title of publication | (<i>Z</i>)-3-Chloro-<i>N</i>-[(<i>Z</i>)-3-(3-chloro-2-methylphenylimino)butan-2-ylidene]-2-methylaniline |
| Authors of publication | Yuan, Jianchao; Xu, Weibing; Mei, Tongjian; Liu, Yufeng; Wang, Xuehu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o62 |
| a | 8.032 ± 0.006 Å |
| b | 7.372 ± 0.005 Å |
| c | 14.475 ± 0.01 Å |
| α | 90° |
| β | 93.533 ± 0.007° |
| γ | 90° |
| Cell volume | 855.5 ± 1 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
2233085.cif 2233085.hkl |
| 181252 | 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 2/23/30. |
2233085.cif 2233085.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. |
2233085.cif 2233085.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233085.cif 2233085.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. | 2233085.cif 2233085.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233085.cif 2233085.hkl |
| 32139 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233085 via cif-deposit CGI script. |
2233085.cif |
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Users of the data should acknowledge the original authors of the
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