Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552728
Preview
| Coordinates | 1552728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H7 I2 N O |
|---|---|
| Calculated formula | C6 H7 I2 N O |
| SMILES | c1cccc(C)[n+]1OI.[I-] |
| Title of publication | Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding. |
| Authors of publication | Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2019 |
| Journal volume | 123 |
| Journal issue | 32 |
| Pages of publication | 7113 - 7123 |
| a | 8.2601 ± 0.0008 Å |
| b | 8.6523 ± 0.0007 Å |
| c | 13.4871 ± 0.0014 Å |
| α | 90° |
| β | 95.264 ± 0.004° |
| γ | 90° |
| Cell volume | 959.84 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223161 (current) | 2019-11-04 | cif/ Adding structures of 1552728 via cif-deposit CGI script. |
1552728.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.