Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311534
Preview
| Coordinates | 2311534.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | RCN |
|---|---|
| Chemical name | 3,5-Dibromo-4-methylbenzonitrile |
| Formula | C8 H5 Br2 N |
| Calculated formula | C8 H5 Br2 N |
| Title of publication | Crystal structures of 2,6-di-bromo-4-methyl-benzo-nitrile and 2,6-di-bromo-4-methyl-phenyl isocyanide. |
| Authors of publication | Noland, Wayland E.; Shudy, Jessica E.; Rieger, Janel L.; Tu, Zoe H.; Tritch, Kenneth J. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1913 - 1916 |
| a | 14.6731 ± 0.0005 Å |
| b | 14.6731 ± 0.0005 Å |
| c | 3.9727 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 855.32 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 113 |
| Hermann-Mauguin space group symbol | P -4 21 m |
| Hall space group symbol | P -4 2ab |
| Residual factor for all reflections | 0.0201 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections included in the refinement | 0.0571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.27 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245963 (current) | 2019-12-25 | cif/ Adding structures of 2311534, 2311535 via cif-deposit CGI script. |
2311534.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.