Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516517
Preview
| Coordinates | 4516517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H18 F8 I2 N2 O5 |
|---|---|
| Calculated formula | C26 H18 F8 I2 N2 O5 |
| Title of publication | Finding the Perfect Match: Halogen vs Hydrogen Bonding |
| Authors of publication | Shirman, Tanya; Boterashvili, Meital; Orbach, Meital; Freeman, Dalia; Shimon, Linda J. W.; Lahav, Michal; van der Boom, Milko E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 4756 |
| a | 16.6858 ± 0.0006 Å |
| b | 4.7557 ± 0.0002 Å |
| c | 17.1322 ± 0.0006 Å |
| α | 90° |
| β | 90.634 ± 0.002° |
| γ | 90° |
| Cell volume | 1359.4 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0296 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0584 |
| Weighted residual factors for all reflections included in the refinement | 0.0627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231354 (current) | 2019-11-22 | cif/ Adding structures of 4516517 via cif-deposit CGI script. |
4516517.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.