Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503890
Preview
Coordinates | 4503890.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [3ClPy]2[CuBr4] + H2O |
---|---|
Formula | C10 H12 Br4 Cl2 Cu N2 O |
Calculated formula | C10 H12 Br4 Cl2 Cu N2 O |
SMILES | Br[Cu](Br)([Br-])[Br-].Clc1c[nH+]ccc1.Clc1c[nH+]ccc1.O |
Title of publication | The Aryl Chlorine−Halide Ion Synthon and Its Role in the Control of the Crystal Structures of Tetrahalocuprate(II) Ions |
Authors of publication | Awwadi, Firas F.; Willett, Roger D.; Twamley, Brendan |
Journal of publication | Crystal Growth & Design |
Year of publication | 2007 |
Journal volume | 7 |
Journal issue | 4 |
Pages of publication | 624 |
a | 6.9797 ± 0.0014 Å |
b | 9.534 ± 0.002 Å |
c | 14.017 ± 0.003 Å |
α | 99.49 ± 0.02° |
β | 90.77 ± 0.02° |
γ | 93.85 ± 0.02° |
Cell volume | 917.6 ± 0.3 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.107 |
Residual factor for significantly intense reflections | 0.0593 |
Weighted residual factors for significantly intense reflections | 0.1166 |
Weighted residual factors for all reflections included in the refinement | 0.1358 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
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/4503890.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.