Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4323189
Preview
Coordinates | 4323189.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H94 Cl3 N O4 Zr2 |
---|---|
Calculated formula | C66 H78 Cl3 N O4 Zr2 |
SMILES | [Zr]1234567([Cl][Zr]89%10%11%12(Cl)([O]1[C@H]([C@@H](O2)Cc1cc(C)cc(C)c1)Cc1cc(C)cc(C)c1)([O]3[C@H]([C@@H](O8)Cc1cc(C)cc(C)c1)Cc1cc(C)cc(C)c1)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)(Cl)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[NH+](CC)(CC)CC |
Title of publication | Mono(pentamethylcyclopentadienyl)titanium and -zirconium Complexes Supported by Chiral Diolate Ligands. X-ray Crystal Structures of [(η-C5Me5)TiCl(μ-η1,η1-2-CF3-dpbd)]2 and [HNEt3][(η-C5Me5)2Zr2Cl2(μ-Cl)(μ-η1,η2-3,5-Me2-dpbd)2] |
Authors of publication | David L. Clark; Damon R. Click; Steven K. Grumbine; Brian L. Scott; John G. Watkin |
Journal of publication | Inorganic Chemistry |
Year of publication | 1998 |
Journal volume | 37 |
Pages of publication | 6237 - 6243 |
a | 13.615 ± 0.002 Å |
b | 13.623 ± 0.002 Å |
c | 36.042 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6685 ± 1.7 Å3 |
Cell temperature | 183 K |
Ambient diffraction temperature | 183 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1313 |
Residual factor for significantly intense reflections | 0.0679 |
Weighted residual factors for all reflections | 0.1997 |
Weighted residual factors for significantly intense reflections | 0.1542 |
Goodness-of-fit parameter for all reflections | 0.949 |
Goodness-of-fit parameter for significantly intense reflections | 0.978 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4323189.html
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.