Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020616
Preview
| Coordinates | 2020616.cif |
|---|---|
| Structure factors | 2020616.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Ferrocenyltris(3-<i>tert</i>-butylpyrazol-1-yl-κ<i>N</i>^2^)borato]thallium(I) |
|---|---|
| Formula | C31 H42 B Fe N6 Tl |
| Calculated formula | C31 H42 B Fe N6 Tl |
| SMILES | [Tl]1[n]3n([B](n4[n]1c(cc4)C(C)(C)C)(n1nc(cc1)C(C)(C)C)[c]12[cH]4[Fe]56789%101([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]2[cH]9[cH]4%10)ccc3C(C)(C)C |
| Title of publication | FcTp(<i>R</i>) (<i>R</i> = ^<i>i^</i>Pr or ^<i>t^</i>Bu): third-generation ferrocenyl scorpionates |
| Authors of publication | Sirianni, Eric R.; Cummins, Daniel C.; Yap, Glenn P. A.; Theopold, Klaus H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 813 - 818 |
| a | 9.669 ± 0.003 Å |
| b | 14.332 ± 0.004 Å |
| c | 23.263 ± 0.006 Å |
| α | 90° |
| β | 97.809 ± 0.005° |
| γ | 90° |
| Cell volume | 3193.8 ± 1.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0477 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188948 (current) | 2016-12-06 | cif/ Updating files of 2020616, 2020617, 2020618, 2020619, 2020620 Original log message: Adding full bibliography for 2020616--2020620.cif. |
2020616.cif 2020616.hkl |
| 186997 | 2016-10-07 | cif/ hkl/ Adding structures of 2020616, 2020617, 2020618, 2020619, 2020620 via cif-deposit CGI script. |
2020616.cif 2020616.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.