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Information card for entry 7059050
Preview
| Coordinates | 7059050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H55.31 Cl2 N14 O10.65 |
|---|---|
| Calculated formula | C27 H55.308 Cl2 N14 O10.654 |
| 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 | 10.514 ± 0.0003 Å |
| b | 13.132 ± 0.0005 Å |
| c | 15.758 ± 0.0006 Å |
| α | 94.242 ± 0.002° |
| β | 103.849 ± 0.002° |
| γ | 111.844 ± 0.002° |
| Cell volume | 1928.43 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7059050.cif |
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Users of the data should acknowledge the original authors of the
structural data.