Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7104040
Preview
Coordinates | 7104040.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C101 H152 O18 Zr9 |
---|---|
Calculated formula | C101 H144 O18 Zr9 |
SMILES | [Zr]12345678([c]9([c]2([c]3([c]4([c]59C)C)C)C)C)[O]2[Zr]3459%10%11%12([c]%13([c]9([c]3([c]4([c]5%13C)C)C)C)C)[O]1[Zr]13459(O%12)(O7)([c]7([c]3([c]4([c]5([c]97C)C)C)C)C)O[Zr]345(O[Zr]79%12%132([O]8%1013)(O6)(O%11)[c]1([c]%13([c]%12([c]7([c]91C)C)C)C)C)O[Zr]1236789([c]%10([c]6([c]7([c]8([c]9%10C)C)C)C)C)O[Zr]6789%10%11%12([c]%13([c]9([c]%10([c]%11([c]%12%13C)C)C)C)C)[O]1[Zr]19%10%11%12%13(O3)([c]3([c]%10([c]%11([c]%12([c]%133C)C)C)C)C)O[Zr]3%10%11%12([O]61)(O4)([O]2579)(O8)[c]1([c]3([c]%10([c]%11([c]%121C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C |
Title of publication | New synthetic route for organic polyoxometallic clusters: synthetic and structural investigations on the first dumb-bell shaped polyoxozirconium hydroxide with the [Zr9(μ5-O)2(μ3-O)4(μ-O)4(μ-OH)8] core structure |
Authors of publication | Bai, Guangcai; Ma, Qingjun; Roesky, Herbert W.; Vidovic, Denis; Herbst-Irmer, Regine |
Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
Year of publication | 2003 |
Journal issue | 7 |
Pages of publication | 898 - 899 |
a | 20.269 ± 0.004 Å |
b | 16.745 ± 0.003 Å |
c | 31.219 ± 0.006 Å |
α | 90° |
β | 102.18 ± 0.03° |
γ | 90° |
Cell volume | 10357 ± 3 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0772 |
Residual factor for significantly intense reflections | 0.0497 |
Weighted residual factors for significantly intense reflections | 0.1104 |
Weighted residual factors for all reflections included in the refinement | 0.1256 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/7104040.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.