Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7059055
Preview
| Coordinates | 7059055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H72 N14 O30 S6 |
|---|---|
| Calculated formula | C27 H72 N14 O30 S6 |
| 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 | 11.4324 ± 0.0002 Å |
| b | 17.2812 ± 0.0003 Å |
| c | 26.4489 ± 0.0004 Å |
| α | 90° |
| β | 96.713 ± 0.001° |
| γ | 90° |
| Cell volume | 5189.57 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 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 | 0.1236 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.1604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7059055.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.