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Information card for entry 2020602
Preview
| Coordinates | 2020602.cif |
|---|---|
| Structure factors | 2020602.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[potassium-[μ~2~-tetrakis(3-cyclopropyl-1<i>H</i>-pyrazol-1-yl)borato]] |
|---|---|
| Formula | C24 H28 B K N8 |
| Calculated formula | C24 H28 B K N8 |
| SMILES | [B](n1ccc(C2CC2)n1)(n1ccc(C2CC2)n1)(n1ccc(C2CC2)n1)n1ccc(C2CC2)n1.[K+] |
| Title of publication | The structures of two scorpionates: thallium tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1<i>H</i>-pyrazol-1-yl)borate |
| Authors of publication | Infantes, Lourdes; Claramunt, Rosa M.; Sanz, Dionisia; Alkorta, Ibon; Elguero, José |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 819 - 825 |
| a | 19.547 ± 0.008 Å |
| b | 8.391 ± 0.003 Å |
| c | 17.153 ± 0.008 Å |
| α | 90° |
| β | 117.111 ± 0.012° |
| γ | 90° |
| Cell volume | 2504.3 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0944 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188936 (current) | 2016-12-06 | cif/ Updating files of 2020601, 2020602 Original log message: Adding full bibliography for 2020601--2020602.cif. |
2020602.cif 2020602.hkl |
| 186990 | 2016-10-07 | cif/ hkl/ Adding structures of 2020601, 2020602 via cif-deposit CGI script. |
2020602.cif 2020602.hkl |
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Users of the data should acknowledge the original authors of the
structural data.