Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312677
Preview
| Coordinates | 2312677.cif |
|---|---|
| Structure factors | 2312677.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Diiodotetrafluorobenzene–2-{[(naphthalen-2-yl)methyl]sulfanyl}pyridine 1-oxide (1/1) |
|---|---|
| Formula | C22 H13 F4 I2 N O S |
| Calculated formula | C22 H13 F4 I2 N O S |
| Title of publication | Cocrystals assembled from iodoperfluorobenzene and flexible NTPO via halogen and π-hole bonds. |
| Authors of publication | Wang, Hui; Wu, Wen Xin; Jin, Wei Jun |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 2 |
| Pages of publication | 36 - 42 |
| a | 6.9303 ± 0.0003 Å |
| b | 12.6026 ± 0.0005 Å |
| c | 13.1299 ± 0.0006 Å |
| α | 71.495 ± 0.004° |
| β | 82.851 ± 0.004° |
| γ | 87.566 ± 0.004° |
| Cell volume | 1079.01 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295688 (current) | 2024-10-31 | cif/ hkl/ Adding structures of 2312677, 2312678 via cif-deposit CGI script. |
2312677.cif 2312677.hkl |
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.