Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7004657
Preview
Coordinates | 7004657.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | ((4-nBu-C6H4)5Cp)2Ba |
---|---|
Formula | C110 H130 Ba |
Calculated formula | C110 H130 Ba |
SMILES | [Ba]12345678([c]9(c%10ccc(cc%10)CCCC)[c]1(c1ccc(cc1)CCCC)[c]2([c]3(c1ccc(cc1)CCCC)[c]49c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)[c]1(c2ccc(cc2)CCCC)[c]5(c2ccc(cc2)CCCC)[c]6([c]7(c2ccc(cc2)CCCC)[c]81c1ccc(cc1)CCCC)c1ccc(cc1)CCCC |
Title of publication | Superbulky metallocene complexes of the heavier alkaline-earth metals strontium and barium |
Authors of publication | Orzechowski, Lars; Piesik, Dirk F.-J.; Ruspic, Christian; Harder, Sjoerd |
Journal of publication | Dalton Transactions |
Year of publication | 2008 |
Journal issue | 35 |
Pages of publication | 4742 - 4746 |
a | 13.2098 ± 0.0013 Å |
b | 13.8554 ± 0.0007 Å |
c | 14.2609 ± 0.0007 Å |
α | 116.564 ± 0.002° |
β | 97.76 ± 0.003° |
γ | 94.743 ± 0.003° |
Cell volume | 2282.9 ± 0.3 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0521 |
Residual factor for significantly intense reflections | 0.0386 |
Weighted residual factors for significantly intense reflections | 0.0911 |
Weighted residual factors for all reflections included in the refinement | 0.0979 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
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/7004657.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.