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Information card for entry 2239868
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| Coordinates | 2239868.cif |
|---|---|
| Structure factors | 2239868.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methyl-2-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]-4-nitro-1<i>H</i>-imidazole |
|---|---|
| Formula | C13 H13 N3 O2 |
| Calculated formula | C13 H13 N3 O2 |
| SMILES | n1c(N(=O)=O)cn(c1/C=C/c1ccc(cc1)C)C |
| Title of publication | Crystal structure of 1-methyl-2-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]-4-nitro-1<i>H</i>-imidazole |
| Authors of publication | Alliouche, Hayette; Bouraiou, Abdelmalek; Bouacida, Sofiane; Merazig, Hocine; Belfaitah, Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o962 - o963 |
| a | 7.1774 ± 0.0008 Å |
| b | 15.7931 ± 0.0016 Å |
| c | 10.7901 ± 0.0011 Å |
| α | 90° |
| β | 101.798 ± 0.006° |
| γ | 90° |
| Cell volume | 1197.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239868.cif 2239868.hkl |
| 181317 | 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 2/23/98. |
2239868.cif 2239868.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239868.cif 2239868.hkl |
| 121850 | 2014-08-10 | cif/ hkl/ Adding structures of 2239868 via cif-deposit CGI script. |
2239868.cif 2239868.hkl |
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Users of the data should acknowledge the original authors of the
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