Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018074
Preview
Coordinates | 2018074.cif |
---|---|
Structure factors | 2018074.hkl |
Original IUCr paper | HTML |
Common name | ferric sulfate trihydrate |
---|---|
Chemical name | diiron(III) trisulfate trihydrate |
Formula | Fe2 H6 O15 S3 |
Calculated formula | Fe2 H6 O15 S3 |
SMILES | [Fe]12([OH2])([OH2])OS(=O)(=O)O[Fe]3([OH2])(OS(=[O]4)(=O)O1)OS(=O)(=O)O[Fe]15([OH2])([OH2])OS(=[O]3)(=[O]3)O[Fe]46([OH2])(OS(=O)(=O)O1)OS(=O)(=[O]2)O[Fe]12([OH2])([OH2])OS(=O)(=O)O[Fe]34([OH2])(OS(=[O]5)(=[O]3)O1)OS(=O)(=O)O[Fe]1([OH2])([OH2])OS(=[O]4)(=[O]6)O[Fe]3([OH2])(OS(=O)(=O)O1)OS(=O)(O2)=O |
Title of publication | Synthetic ferric sulfate trihydrate, Fe~2~(SO~4~)~3~·3H~2~O, a new ferric sulfate salt |
Authors of publication | Xu, Wenqian; Parise, John B. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 5 |
Pages of publication | i30 - i32 |
a | 11.281 ± 0.003 Å |
b | 6.336 ± 0.002 Å |
c | 16.278 ± 0.005 Å |
α | 90° |
β | 102.676 ± 0.008° |
γ | 90° |
Cell volume | 1135.1 ± 0.6 Å3 |
Cell temperature | 298 ± 1 K |
Ambient diffraction temperature | 298 ± 1 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 | 0.0356 |
Residual factor for significantly intense reflections | 0.0278 |
Weighted residual factors for significantly intense reflections | 0.0798 |
Weighted residual factors for all reflections included in the refinement | 0.0842 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2018074.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.