Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554025
Preview
| Coordinates | 1554025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 F3 I N |
|---|---|
| Calculated formula | C12 H11 F3 I N |
| Title of publication | External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction. |
| Authors of publication | Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 29 |
| Pages of publication | 5791 - 5797 |
| a | 15.8119 ± 0.0012 Å |
| b | 7.3074 ± 0.0004 Å |
| c | 11.4308 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1320.76 ± 0.14 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236451 (current) | 2019-11-24 | cif/ Adding structures of 1554025 via cif-deposit CGI script. |
1554025.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.