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Information card for entry 7226958
Preview
| Coordinates | 7226958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)–4–(4–Nitrophenylmethylenimino)–2,6–dibromophenol |
|---|---|
| Formula | C13 H8 Br2 N2 O3 |
| Calculated formula | C13 H8 Br2 N2 O3 |
| SMILES | c1(ccc(cc1)N(=O)=O)/C=N/c1cc(c(c(c1)Br)O)Br |
| Title of publication | Structure-behavior study of a family of "hybrid cyanine" dyes which exhibit inverted solvatochromism. |
| Authors of publication | Stock, Rafaela I.; de Melo, Carlos E. A.; Schramm, Adriana D. S.; Nicoleti, Celso R.; Bortoluzzi, Adailton J.; Heying, Renata da S; Machado, Vanderlei G.; Rezende, Marcos C. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 47 |
| Pages of publication | 32256 - 32265 |
| a | 8.5277 ± 0.0003 Å |
| b | 10.575 ± 0.0004 Å |
| c | 15.1816 ± 0.0005 Å |
| α | 93.258 ± 0.001° |
| β | 101.706 ± 0.001° |
| γ | 92.719 ± 0.001° |
| Cell volume | 1336 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0535 |
| Weighted residual factors for all reflections included in the refinement | 0.0563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226958.cif |
| 190285 | 2017-01-09 | cif/ Updating files of 7226957, 7226958, 7226959, 7226960, 7226961 Original log message: Adding full bibliography for 7226957--7226961.cif. |
7226958.cif |
| 187681 | 2016-10-29 | cif/ Adding structures of 7226957, 7226958, 7226959, 7226960, 7226961 via cif-deposit CGI script. |
7226958.cif |
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Users of the data should acknowledge the original authors of the
structural data.