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Information card for entry 2241335
Preview
| Coordinates | 2241335.cif |
|---|---|
| Structure factors | 2241335.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-Butylsulfanyl-4,6-bis[(<i>E</i>)-4-(dimethylamino)styryl]pyrimidine |
|---|---|
| Formula | C28 H34 N4 S |
| Calculated formula | C28 H34 N4 S |
| SMILES | S(c1nc(cc(n1)/C=C/c1ccc(N(C)C)cc1)/C=C/c1ccc(N(C)C)cc1)CCCC |
| Title of publication | Crystal structure of 2-butylsulfanyl-4,6-bis[(<i>E</i>)-4-(dimethylamino)styryl]pyrimidine |
| Authors of publication | Song, Jingbao; Zhou, Qiang; Wang, Aijian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o978 |
| a | 7.4425 ± 0.0015 Å |
| b | 12.583 ± 0.003 Å |
| c | 27.448 ± 0.006 Å |
| α | 90° |
| β | 99.31 ± 0.03° |
| γ | 90° |
| Cell volume | 2536.6 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241335.cif 2241335.hkl |
| 170453 | 2015-11-22 | cif/ hkl/ Adding structures of 2241335 via cif-deposit CGI script. |
2241335.cif 2241335.hkl |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.