Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071891
Preview
| Coordinates | 4071891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H59 B9 Cl Na O6 Zr |
|---|---|
| Calculated formula | C33 H59 B9 Cl Na O6 Zr |
| SMILES | [Zr]123456789(Cl)([C]%10%11%12([BH]%13%141[BH]1%157[BH]7%168[CH]89%10[BH]9%10%16[BH]%16%157[BH]7%141[BH]1%11%13[BH]%1289[BH]%10%1671)C(C)(C)[c]12[c]23cccc[c]42[cH]5[cH]61)Cc1ccccc1.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C |
| Title of publication | Synthesis, Structure, and Reactivity of Group 4 Metallacarboranes Bearing the Ligand [Me2C(C9H6)(C2B9H10)]3− |
| Authors of publication | Liu, Dongmei; Wang, Yaorong; Chan, Hoi-Shan; Tang, Yong; Xie, Zuowei |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 20 |
| Pages of publication | 5295 |
| a | 12.265 ± 0.003 Å |
| b | 13.11 ± 0.003 Å |
| c | 13.761 ± 0.003 Å |
| α | 78.22 ± 0.03° |
| β | 83.36 ± 0.03° |
| γ | 84.01 ± 0.03° |
| Cell volume | 2144.1 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0825 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1538 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178607 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/18. |
4071891.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071891.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071891.cif |
| 44099 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071889, 4071890, 4071891, 4071892, 4071893, 4071894 via cif-deposit CGI script. |
4071891.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.