Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552724
Preview
| Coordinates | 1552724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H18 F3 I3 N O P |
|---|---|
| Calculated formula | C26 H18 F3 I3 N O P |
| SMILES | Ic1c(F)c(I)c(F)c(I)c1F.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC |
| Title of publication | Single-Crystal NMR Characterization of Halogen Bonds. |
| Authors of publication | Xu, Yijue; Gabidullin, Bulat; Bryce, David L. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2019 |
| Journal volume | 123 |
| Journal issue | 29 |
| Pages of publication | 6194 - 6209 |
| a | 13.6994 ± 0.0002 Å |
| b | 18.2829 ± 0.0004 Å |
| c | 20.3552 ± 0.0003 Å |
| α | 115.988 ± 0.001° |
| β | 92.951 ± 0.001° |
| γ | 108.684 ± 0.001° |
| Cell volume | 4229.62 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0983 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223157 (current) | 2019-11-04 | cif/ Adding structures of 1552724 via cif-deposit CGI script. |
1552724.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.