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Information card for entry 2237127
Preview
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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2237127.html
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