Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4327594
Preview
| Coordinates | 4327594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TpPic,MeZnSH 2 CF3(C(OH)2)CF3 |
|---|---|
| Chemical name | Hydrotris(5-methyl-3-3'-(4-methyl)-pyridyl-pyrazol-1- yl)borato-zink-hydrogensulfide 2 Hexafluoro-2,2-propandiole' |
| Formula | C74 H75 B2 F24 N19 O8 S2 Zn2 |
| Calculated formula | C74 H75 B2 F24 N19 O8 S2 Zn2 |
| SMILES | [Zn]12(S)[n]3n([BH](n4[n]1c(cc4C)c1ccc(nc1)C)n1[n]2c(cc1C)c1ccc(nc1)C)c(cc3c1ccc(nc1)C)C.N#CC.OC(O)(C(F)(F)F)C(F)(F)F.OC(O)(C(F)(F)F)C(F)(F)F |
| Title of publication | Pyrazolylborate-Zinc-Hydrosulfide Complexes and Their Reactions |
| Authors of publication | Michael Rombach; Heinrich Vahrenkamp |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 6144 - 6150 |
| a | 19.6544 ± 0.0008 Å |
| b | 16.2385 ± 0.0007 Å |
| c | 28.2153 ± 0.0011 Å |
| α | 90° |
| β | 97.788 ± 0.001° |
| γ | 90° |
| Cell volume | 8922.1 ± 0.6 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295934 (current) | 2024-11-15 | Removed multiple data items that had the 'Y' or 'y' placeholder value. |
4327594.cif |
| 179378 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/75. |
4327594.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327594.cif |
| 61416 | 2012-07-04 | cif/ Adding structures of 4327594 via cif-deposit CGI script. |
4327594.cif |
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.