Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7059054
Preview
| Coordinates | 7059054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H63 Cl7 N14 O32 |
|---|---|
| Calculated formula | C27 H63 Cl7 N14 O32 |
| Title of publication | Water and Oxoanion Encapsulation Chemistry in a 1H-Pyrazole azacryptand |
| Authors of publication | Pitarch-Jarque, Javier; Rissanen, Kari; Garcia-Granda, Santiago; Lopera, Alberto; Clares, Maria Paz; García-España, Enrique; Blasco, Salvador |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| a | 13.816 ± 0.001 Å |
| b | 13.97 ± 0.001 Å |
| c | 28.683 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5536.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1542 |
| Residual factor for significantly intense reflections | 0.0923 |
| Weighted residual factors for significantly intense reflections | 0.2567 |
| Weighted residual factors for all reflections included in the refinement | 0.2928 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227935 (current) | 2019-11-16 | cif/ Adding structures of 7059050, 7059051, 7059052, 7059053, 7059054, 7059055, 7059056 via cif-deposit CGI script. |
7059054.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.