Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558550
Preview
Coordinates | 1558550.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Diammonium Hexaaquacopper Disulfate (ND4)2Cu(SO4)2.6D2O |
---|---|
Formula | Cu D20 N2 O14 S2 |
Calculated formula | Cu D20 N2 O14 S2 |
SMILES | [Cu]([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])[O]([2H])[2H].O=S(=O)([O-])[O-].[N+]([2H])([2H])([2H])[2H].[O-]S(=O)(=O)[O-].[N+]([2H])([2H])([2H])[2H] |
Title of publication | Single-Crystal Neutron Diffraction Study of Diammonium Hexaaquacopper Disulfate at 15 and 293 K. Investigation of Anharmonic Thermal Motion |
Authors of publication | Iversen, Bo Brummerstedt; Larsen, Finn Krebs; Reynolds, Philip A.; Figgis, Brian N. |
Journal of publication | Acta Chemica Scandinavica |
Year of publication | 1994 |
Journal volume | 48 |
Pages of publication | 800 - 809 |
a | 9.302 ± 0.004 Å |
b | 12.519 ± 0.009 Å |
c | 6.188 ± 0.003 Å |
α | 90° |
β | 106.46 ± 0.04° |
γ | 90° |
Cell volume | 691.1 ± 0.7 Å3 |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for significantly intense reflections | 0.064 |
Weighted residual factors for significantly intense reflections | 0.072 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.41 |
Diffraction radiation probe | neutron |
Diffraction radiation wavelength | 1.013 Å |
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/1558550.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.