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Information card for entry 2228714
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| Coordinates | 2228714.cif |
|---|---|
| Structure factors | 2228714.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[3-((<i>Z</i>)-2-{4-[Bis(2-chloroethyl)amino]phenyl}ethenyl)-5,5- dimethylcyclohex-2-en-1-ylidene]propanedinitrile |
|---|---|
| Formula | C23 H25 Cl2 N3 |
| Calculated formula | C23 H25 Cl2 N3 |
| SMILES | ClCCN(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)cc1)CCCl |
| Title of publication | 2-[3-((<i>Z</i>)-2-{4-[Bis(2-chloroethyl)amino]phenyl}ethenyl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile |
| Authors of publication | Liu, Li; Shao, Ying; Shi, Jie-Ping; Hu, Hong-Wen; Lu, Guo-Yuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o124 |
| a | 9.106 ± 0.007 Å |
| b | 10.819 ± 0.009 Å |
| c | 13.325 ± 0.004 Å |
| α | 70.052 ± 0.006° |
| β | 70.02 ± 0.01° |
| γ | 65.11 ± 0.01° |
| Cell volume | 1088.7 ± 1.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228714.cif 2228714.hkl |
| 181208 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/87. |
2228714.cif 2228714.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228714.cif 2228714.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228714.cif 2228714.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. | 2228714.cif 2228714.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228714.cif 2228714.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228714.cif 2228714.hkl |
| 9847 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228714 via cif-deposit CGI script. |
2228714.cif |
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Users of the data should acknowledge the original authors of the
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