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Information card for entry 2237127
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| Coordinates | 2237127.cif |
|---|---|
| Structure factors | 2237127.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[4-(2-{5-<i>tert</i>-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothiazol-2- ylidene)ethylidene]cyclohex-1-enyl}ethenyl)-3-cyano-5,5-dimethylfuran-2- ylidene]malononitrile |
|---|---|
| Formula | C36 H39 Cl N4 O S |
| Calculated formula | C36 H39 Cl N4 O S |
| SMILES | CCCCCN1/C(=C/C=C2\CC(CC(=C2Cl)/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)C(C)(C)C)Sc2c1cccc2 |
| Title of publication | 2-[4-(2-{5-<i>tert</i>-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-1-enyl}ethenyl)-3-cyano-5,5-dimethylfuran-2-ylidene]malononitrile |
| Authors of publication | Gainsford, Graeme J.; Ashraf, Mohamed; Kay, Andrew J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o120 - o121 |
| a | 8.6293 ± 0.0005 Å |
| b | 20.1267 ± 0.0011 Å |
| c | 19.5299 ± 0.0011 Å |
| α | 90° |
| β | 102.236 ± 0.004° |
| γ | 90° |
| Cell volume | 3314.9 ± 0.3 Å3 |
| Cell temperature | 116 ± 2 K |
| Ambient diffraction temperature | 116 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1448 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (current) | 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. |
2237127.cif 2237127.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2237127.cif 2237127.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237127.cif 2237127.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. | 2237127.cif 2237127.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237127.cif 2237127.hkl |
| 73336 | 2013-02-20 | cif/ Adding structures of 2237127 via cif-deposit CGI script. |
2237127.cif |
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Users of the data should acknowledge the original authors of the
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