Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020686
Preview
| Coordinates | 2020686.cif |
|---|---|
| Structure factors | 2020686.hkl |
| Original paper (by DOI) | HTML |
| Common name | N-Benzyl-2-iodobenzimidazole |
|---|---|
| Chemical name | 1-Benzyl-2-iodo-1<i>H</i>-benzimidazole |
| Formula | C14 H11 I N2 |
| Calculated formula | C14 H11 I N2 |
| SMILES | Ic1n(c2c(n1)cccc2)Cc1ccccc1 |
| Title of publication | C—I···N and C—I···π halogen bonding in the structures of 1-benzyliodoimidazole derivatives |
| Authors of publication | Nwachukwu, Chideraa I.; Bowling, Nathan P.; Bosch, Eric |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 2 - 8 |
| a | 6.4606 ± 0.0008 Å |
| b | 8.2346 ± 0.001 Å |
| c | 12.3451 ± 0.0014 Å |
| α | 108.064 ± 0.001° |
| β | 94.174 ± 0.002° |
| γ | 95.366 ± 0.002° |
| Cell volume | 618.05 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0159 |
| Residual factor for significantly intense reflections | 0.0154 |
| Weighted residual factors for significantly intense reflections | 0.0386 |
| Weighted residual factors for all reflections included in the refinement | 0.0389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191419 (current) | 2017-02-04 | cif/ Updating files of 2020684, 2020685, 2020686 Original log message: Adding full bibliography for 2020684--2020686.cif. |
2020686.cif 2020686.hkl |
| 188983 | 2016-12-07 | cif/ hkl/ Adding structures of 2020684, 2020685, 2020686 via cif-deposit CGI script. |
2020686.cif 2020686.hkl |
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.