Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312736
Preview
| Coordinates | 2312736.cif |
|---|---|
| Structure factors | 2312736.hkl |
| Original IUCr paper | HTML |
| Common name | 3,4-Difluoroanilinium–di(methanesulfonyl)amidate–18-crown-6 (1/1) |
|---|---|
| Chemical name | 3,4-Difluoroanilinium di(methanesulfonyl)amidate–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1) |
| Formula | C20 H36 F2 N2 O10 S2 |
| Calculated formula | C20 H36 F2 N2 O10 S2 |
| Title of publication | Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate. |
| Authors of publication | Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 1 |
| a | 10.57046 ± 0.00014 Å |
| b | 15.7746 ± 0.0002 Å |
| c | 15.8622 ± 0.0002 Å |
| α | 90° |
| β | 104.483 ± 0.0014° |
| γ | 90° |
| Cell volume | 2560.89 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.3 K |
| Ambient diffraction temperature | 100 ± 0.3 K |
| Number of distinct elements | 6 |
| 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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 |
|---|---|---|---|
| 296910 (current) | 2024-12-18 | cif/ hkl/ Adding structures of 2312735, 2312736 via cif-deposit CGI script. |
2312736.cif 2312736.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.