Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513792
Preview
Coordinates | 1513792.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64.5 H57 Al2 Cl12 O3 Os P3 |
---|---|
Calculated formula | C64.5 H57 Al2 Cl12 O3 Os P3 |
SMILES | [Os]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)C=C([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C=C1C=C(C=2)C(=O)OC.[Al](Cl)(Cl)(Cl)[Cl-].[Al](Cl)(Cl)(Cl)[Cl-].C(Cl)Cl.C(Cl)Cl.O |
Title of publication | Planar Möbius aromatic pentalenes incorporating 16 and 18 valence electron osmiums. |
Authors of publication | Zhu, Congqing; Luo, Ming; Zhu, Qin; Zhu, Jun; Schleyer, Paul V. R.; Wu, Judy I-Chia; Lu, Xin; Xia, Haiping |
Journal of publication | Nature communications |
Year of publication | 2014 |
Journal volume | 5 |
Pages of publication | 3265 |
a | 18.4337 ± 0.0003 Å |
b | 19.2879 ± 0.0003 Å |
c | 20.2958 ± 0.0004 Å |
α | 90° |
β | 97.813 ± 0.001° |
γ | 90° |
Cell volume | 7149.1 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0585 |
Residual factor for significantly intense reflections | 0.0478 |
Weighted residual factors for significantly intense reflections | 0.1448 |
Weighted residual factors for all reflections included in the refinement | 0.151 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
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/1513792.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.