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Information card for entry 2241646
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| Coordinates | 2241646.cif |
|---|---|
| Structure factors | 2241646.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4'-Bromo-2,5-dihydroxy-2',5'-dimethoxy-[1,1'-biphenyl]-3,4-dicarbonitrile |
|---|---|
| Formula | C16 H11 Br N2 O4 |
| Calculated formula | C16 H11 Br N2 O4 |
| SMILES | Brc1cc(OC)c(cc1OC)c1c(O)c(c(c(O)c1)C#N)C#N |
| Title of publication | Crystal structure of 4'-bromo-2,5-dihydroxy-2',5'-dimethoxy-[1,1'-biphenyl]-3,4-dicarbonitrile |
| Authors of publication | Meany, Joseph E.; Kelley, Steven P.; Rogers, Robin D.; Woski, Stephen A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 667 - 670 |
| a | 8.4726 ± 0.0003 Å |
| b | 23.7748 ± 0.0008 Å |
| c | 8.0833 ± 0.0003 Å |
| α | 90° |
| β | 111.699 ± 0.0017° |
| γ | 90° |
| Cell volume | 1512.88 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182040 (current) | 2016-04-13 | cif/ hkl/ Adding structures of 2241646 via cif-deposit CGI script. |
2241646.cif 2241646.hkl |
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Users of the data should acknowledge the original authors of the
structural data.