Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545791
Preview
| Coordinates | 1545791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H36 Cl0.07 I4.93 N |
|---|---|
| Calculated formula | C16 H36 Cl0.0738 I4.9262 N |
| Title of publication | FDHALO17: Probing covalency in halogen bonds through Donor K-edge X-ray Absorption Spectroscopy: polyhalides as coordination complexes |
| Authors of publication | Mustoe, Chantal L.; Yu, Darren; Gunabalasingam, Mathusan; Patrick, Brian O.; Kennepohl, Pierre |
| Journal of publication | Faraday Discuss. |
| Year of publication | 2017 |
| a | 19.948 ± 0.003 Å |
| b | 28.361 ± 0.005 Å |
| c | 9.3012 ± 0.0016 Å |
| α | 90° |
| β | 96.59 ± 0.004° |
| γ | 90° |
| Cell volume | 5227.3 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195685 (current) | 2017-04-22 | cif/ Adding structures of 1545791, 1545792 via cif-deposit CGI script. |
1545791.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.