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Information card for entry 2242387
Preview
| Coordinates | 2242387.cif |
|---|---|
| Structure factors | 2242387.hkl |
| Original paper (by DOI) | HTML |
| Common name | RNC |
|---|---|
| Chemical name | Methyl 3,5-dibromo-4-isocyanobenzoate |
| Formula | C9 H5 Br2 N O2 |
| Calculated formula | C9 H5 Br2 N O2 |
| SMILES | c1(c(Br)cc(cc1Br)C(=O)OC)[N]#[C] |
| 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 | 3.9233 ± 0.0009 Å |
| b | 13.554 ± 0.003 Å |
| c | 18.672 ± 0.004 Å |
| α | 90° |
| β | 90.002 ± 0.003° |
| γ | 90° |
| Cell volume | 992.9 ± 0.4 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2242387.cif 2242387.hkl |
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Users of the data should acknowledge the original authors of the
structural data.