Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7227250
Preview
Coordinates | 7227250.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | dabco diperchlorate monohydrate |
---|---|
Formula | C6 H16 Cl2 N2 O9 |
Calculated formula | C6 H16 Cl2 N2 O9 |
SMILES | Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[NH+]12CC[NH+](CC1)CC2.O |
Title of publication | Comment on “1,4-Diazabicyclo[2.2.2]octane-based disalts showing non-centrosymmetric structures and phase transition behaviors” by X.-B. Han, P. Hu, C. Shi and W. Zhang, CrystEngComm, 2016, 18, 1563 |
Authors of publication | Szafrański, Marek |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 1 |
Pages of publication | 179 |
a | 8.02169 ± 0.00015 Å |
b | 11.7137 ± 0.0002 Å |
c | 13.2529 ± 0.0002 Å |
α | 89.9946 ± 0.0015° |
β | 90.0068 ± 0.0015° |
γ | 89.9829 ± 0.0015° |
Cell volume | 1245.29 ± 0.04 Å3 |
Cell temperature | 200 ± 0.1 K |
Ambient diffraction temperature | 200 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0212 |
Residual factor for significantly intense reflections | 0.0205 |
Weighted residual factors for significantly intense reflections | 0.0547 |
Weighted residual factors for all reflections included in the refinement | 0.0552 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
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/7227250.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.