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Information card for entry 2020598
Preview
| Coordinates | 2020598.cif |
|---|---|
| Structure factors | 2020598.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Tris(3-mesityl-5-methyl-1<i>H</i>-pyrazol-1-yl-\ κ<i>N</i>^2^)hydroborato]thallium(I) monohydrate |
|---|---|
| Formula | C39 H48 B N6 O Tl |
| Calculated formula | C39 H46 B N6 Tl |
| SMILES | [BH]12n3[n](c(c4c(cc(cc4C)C)C)cc3C)[Tl]([n]3n1c(cc3c1c(cc(cc1C)C)C)C)[n]1n2c(cc1c1c(cc(cc1C)C)C)C |
| Title of publication | Comparison of thallium(I) complexes with mesityl-substituted tris(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)~3~}] and [Tl{HB(3-Ms-5-Mepz)~2~(3-Me-5-Mspz)}] |
| Authors of publication | Fujisawa, Kiyoshi; Shimizu, Masaya; Szilagyi, Robert K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 786 - 790 |
| a | 11.7826 ± 0.0011 Å |
| b | 11.7826 ± 0.0011 Å |
| c | 47.755 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5741.6 ± 0.8 Å3 |
| Cell temperature | 182 K |
| Ambient diffraction temperature | 182 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0222 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0595 |
| Weighted residual factors for all reflections included in the refinement | 0.0598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188934 (current) | 2016-12-06 | cif/ Updating files of 2020598, 2020599 Original log message: Adding full bibliography for 2020598--2020599.cif. |
2020598.cif 2020598.hkl |
| 186986 | 2016-10-07 | cif/ hkl/ Adding structures of 2020598, 2020599 via cif-deposit CGI script. |
2020598.cif 2020598.hkl |
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