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Information card for entry 2239487
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| Coordinates | 2239487.cif |
|---|---|
| Structure factors | 2239487.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-{[4-(Dimethylamino)benzylidene]amino}-5-nitrophenol |
|---|---|
| Formula | C15 H15 N3 O3 |
| Calculated formula | C15 H15 N3 O3 |
| SMILES | Oc1cc(N(=O)=O)ccc1/N=C/c1ccc(N(C)C)cc1 |
| Title of publication | (<i>E</i>)-2-{[4-(Dimethylamino)benzylidene]amino}-5-nitrophenol |
| Authors of publication | Hijji, Yousef; Butcher, Ray J.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o598 - o599 |
| a | 6.1435 ± 0.0003 Å |
| b | 14.3844 ± 0.0008 Å |
| c | 15.8516 ± 0.0009 Å |
| α | 108.038 ± 0.005° |
| β | 91.258 ± 0.004° |
| γ | 96.033 ± 0.004° |
| Cell volume | 1322.39 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239487.cif 2239487.hkl |
| 181313 | 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 2/23/94. |
2239487.cif 2239487.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. |
2239487.cif 2239487.hkl |
| 111744 | 2014-04-27 | cif/ hkl/ Adding structures of 2239487 via cif-deposit CGI script. |
2239487.cif 2239487.hkl |
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