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Information card for entry 2242386
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| Coordinates | 2242386.cif |
|---|---|
| Structure factors | 2242386.hkl |
| Original IUCr paper | HTML |
| Common name | RCN |
|---|---|
| Chemical name | Methyl 3,5-dibromo-4-cyanobenzoate |
| Formula | C9 H5 Br2 N O2 |
| Calculated formula | C9 H5 Br2 N O2 |
| SMILES | c1(c(Br)cc(cc1Br)C(=O)OC)C#N |
| Title of publication | Crystal structures of methyl 3,5-dibromo-4-cyanobenzoate and methyl 3,5-dibromo-4-isocyanobenzoate |
| Authors of publication | Noland, Wayland E.; Herzig, Ryan J.; Engwall, Abigail J.; Jensen, Renee C.; Tritch, Kenneth J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 345 - 348 |
| a | 3.9273 ± 0.0018 Å |
| b | 17.881 ± 0.008 Å |
| c | 14.739 ± 0.007 Å |
| α | 90° |
| β | 93.757 ± 0.007° |
| γ | 90° |
| Cell volume | 1032.8 ± 0.8 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206435 (current) | 2018-02-14 | cif/ hkl/ Adding structures of 2242386, 2242387 via cif-deposit CGI script. |
2242386.cif 2242386.hkl |
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Users of the data should acknowledge the original authors of the
structural data.