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Information card for entry 1548675
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| Coordinates | 1548675.cif |
|---|---|
| Structure factors | 1548675.hkl |
| Original IUCr paper | HTML |
| Common name | I |
|---|---|
| Chemical name | 3,5-Dibromobenzonitrile |
| Formula | C7 H3 Br2 N |
| Calculated formula | C7 H3 Br2 N |
| SMILES | Brc1cc(C#N)cc(Br)c1 |
| Title of publication | 3,5-Dibromobenzonitrile |
| Authors of publication | Noland, Wayland E.; Tritch, Kenneth J. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180059 |
| a | 4.0047 ± 0.0002 Å |
| b | 13.2585 ± 0.0008 Å |
| c | 7.3356 ± 0.0004 Å |
| α | 90° |
| β | 97.44 ± 0.003° |
| γ | 90° |
| Cell volume | 386.21 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0562 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205183 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 1548675 via cif-deposit CGI script. |
1548675.cif 1548675.hkl |
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Users of the data should acknowledge the original authors of the
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