Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311539
Preview
| Coordinates | 2311539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-4,8-Bis(3,5-diisopropylpyrazoly-1-yl)-1,3,5,7-tetraisopropylpyrazabole |
|---|---|
| Formula | C36 H62 B2 N8 |
| Calculated formula | C36 H62 B2 N8 |
| Title of publication | Formation and structural characterization of a europium(II) mono(scorpionate) complex and a sterically crowded pyraza-bole. |
| Authors of publication | Liebing, Phil; Kühling, Marcel; Takats, Josef; Hilfert, Liane; Edelmann, Frank T. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1921 - 1925 |
| a | 25.7646 ± 0.0011 Å |
| b | 11.2134 ± 0.0003 Å |
| c | 15.0968 ± 0.0007 Å |
| α | 90° |
| β | 118.792 ± 0.003° |
| γ | 90° |
| Cell volume | 3822.4 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.065 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311539.cif |
| 245966 | 2019-12-25 | cif/ Adding structures of 2311538, 2311539 via cif-deposit CGI script. |
2311539.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.