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Information card for entry 4031336
Preview
| Coordinates | 4031336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (E)-2,6-dibromo-4-(2,4-dinitrostyryl)phenol |
|---|---|
| Formula | C14 H8 Br2 N2 O5 |
| Calculated formula | C14 H8 Br2 N2 O5 |
| SMILES | c1(c(cc(cc1)N(=O)=O)N(=O)=O)/C=C/c1cc(c(c(c1)Br)O)Br |
| Title of publication | Synthesis and Solvatochromism of Substituted 4-(Nitrostyryl)phenolate Dyes. |
| Authors of publication | Stock, Rafaela I.; Nandi, Leandro G.; Nicoleti, Celso R.; Schramm, Adriana D. S.; Meller, Sheila L.; Heying, Renata S.; Coimbra, Daniel F.; Andriani, Karla F.; Caramori, Giovanni F.; Bortoluzzi, Adailton J.; Machado, Vanderlei G. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 16 |
| Pages of publication | 7971 - 7983 |
| a | 15.3818 ± 0.0004 Å |
| b | 6.9603 ± 0.0002 Å |
| c | 15.6549 ± 0.0004 Å |
| α | 90° |
| β | 119.293 ± 0.001° |
| γ | 90° |
| Cell volume | 1461.73 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0448 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0624 |
| Weighted residual factors for all reflections included in the refinement | 0.0682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031336.cif |
| 154697 | 2015-09-06 | cif/ Updating files of 4031336, 4031337, 4031338 Original log message: Adding full bibliography for 4031336--4031338.cif. |
4031336.cif |
| 153303 | 2015-08-09 | cif/ Adding structures of 4031336 via cif-deposit CGI script. |
4031336.cif |
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