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Information card for entry 2020601
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| Coordinates | 2020601.cif |
|---|---|
| Structure factors | 2020601.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borato]thallium(I) |
|---|---|
| Formula | C36 H28 B N8 Tl |
| Calculated formula | C36 H28 B N8 Tl |
| 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 | 9.9552 ± 0.0006 Å |
| b | 13.1693 ± 0.0008 Å |
| c | 24.7993 ± 0.0014 Å |
| α | 90° |
| β | 91.463 ± 0.002° |
| γ | 90° |
| Cell volume | 3250.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020601.cif 2020601.hkl |
| 186990 | 2016-10-07 | cif/ hkl/ Adding structures of 2020601, 2020602 via cif-deposit CGI script. |
2020601.cif 2020601.hkl |
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Users of the data should acknowledge the original authors of the
structural data.