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Information card for entry 2229828
Preview
| Coordinates | 2229828.cif |
|---|---|
| Structure factors | 2229828.hkl |
| Original IUCr paper | HTML |
| Common name | 2,5-Bis[4-(dimethylamino)styryl]-3,6-dimethylpyrazine |
|---|---|
| Chemical name | 4-[2-(5-{2-[4-(dimethylamino)phenyl]ethenyl}-3,6-dimethylpyrazin-2-yl)ethenyl]- <i>N</i>,<i>N</i>-dimethylaniline |
| Formula | C26 H30 N4 |
| Calculated formula | C26 H30 N4 |
| SMILES | CN(c1ccc(cc1)/C=C/c1nc(C)c(nc1C)/C=C/c1ccc(cc1)N(C)C)C |
| Title of publication | Monoclinic polymorph of 2,5-bis[4-(dimethylamino)styryl]-3,6-dimethylpyrazine |
| Authors of publication | Fischer, Janina; Schmitt, Volker; Schollmeyer, Dieter; Detert, Heiner |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o875 |
| a | 6.0635 ± 0.0005 Å |
| b | 15.5187 ± 0.0013 Å |
| c | 12.8009 ± 0.0012 Å |
| α | 90° |
| β | 113.449 ± 0.006° |
| γ | 90° |
| Cell volume | 1105.06 ± 0.17 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0904 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Weighted residual factors for all reflections included in the refinement | 0.1695 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 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 2/22/98. |
2229828.cif 2229828.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. |
2229828.cif 2229828.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229828.cif 2229828.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. | 2229828.cif 2229828.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229828.cif 2229828.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229828.cif 2229828.hkl |
| 19304 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229828 via cif-deposit CGI script. |
2229828.cif |
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Users of the data should acknowledge the original authors of the
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