Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020599
Preview
| Coordinates | 2020599.cif |
|---|---|
| Structure factors | 2020599.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Bis(3-mesityl-5-methyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)(5-mesityl-3-methyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)hydroborato]thallium(I) |
|---|---|
| Formula | C39 H46 B N6 Tl |
| Calculated formula | C39 H46 B N6 Tl |
| SMILES | [Tl]12[n]3n(c(cc3c3c(cc(cc3C)C)C)C)[BH](n3[n]1c(c1c(cc(cc1C)C)C)cc3C)n1[n]2c(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 | 11.5262 ± 0.0013 Å |
| b | 11.8485 ± 0.0015 Å |
| c | 14.523 ± 0.002 Å |
| α | 108.735 ± 0.004° |
| β | 100.095 ± 0.003° |
| γ | 94.933 ± 0.009° |
| Cell volume | 1827.5 ± 0.4 Å3 |
| Cell temperature | 178 K |
| Ambient diffraction temperature | 178 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 | 0.0158 |
| Residual factor for significantly intense reflections | 0.0146 |
| Weighted residual factors for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.0383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| 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. |
2020599.cif 2020599.hkl |
| 186986 | 2016-10-07 | cif/ hkl/ Adding structures of 2020598, 2020599 via cif-deposit CGI script. |
2020599.cif 2020599.hkl |
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.