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Information card for entry 2241620
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| Coordinates | 2241620.cif |
|---|---|
| Structure factors | 2241620.hkl |
| Original IUCr paper | HTML |
| Common name | FNWI-021 |
|---|---|
| Chemical name | 4'-Bromo-2',5'-dimethoxy-2,5-dioxo-[1,1'-biphenyl]-3,4-dicarbonitrile benzene hemisolvate |
| Formula | C19 H12 Br N2 O4 |
| Calculated formula | C19 H12 Br N2 O4 |
| SMILES | c1ccccc1.c1(cc(c(cc1OC)C1=CC(=O)C(=C(C1=O)C#N)C#N)OC)Br |
| Title of publication | Crystal structure of 4'-bromo-2',5'-dimethoxy-2,5-dioxo-[1,1'-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)~2~] benzene hemisolvate |
| Authors of publication | Meany, Joseph E.; Gerlach, Deidra L.; Papish, Elizabeth T.; Woski, Stephen A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 600 - 603 |
| a | 8.0427 ± 0.0017 Å |
| b | 10.343 ± 0.002 Å |
| c | 11.007 ± 0.002 Å |
| α | 104.469 ± 0.002° |
| β | 95.12 ± 0.002° |
| γ | 102.851 ± 0.002° |
| Cell volume | 854.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0646 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181917 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16. |
2241620.cif 2241620.hkl |
| 180662 | 2016-04-01 | cif/ hkl/ Adding structures of 2241620 via cif-deposit CGI script. |
2241620.cif 2241620.hkl |
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Users of the data should acknowledge the original authors of the
structural data.