Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121792
Preview
Coordinates | 4121792.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C68 H126 Cu4 F12 N16 Na2 O19 S4 |
---|---|
Calculated formula | C68 H126 Cu4 F12 N16 Na2 O19 S4 |
SMILES | [Cu]1234n5[n]6[Cu]78([N]9(Cc6cc5C[N]51CC[N]2(CC[N]3(CC5)C(C)C)C(C)C)CC[N]7(CC[N]8(CC9)C(C)C)C(C)C)[O]1[Na]2([O]41)([O]=C(C)C)OS(=O)(=[O][Na]1([O]3[Cu]456n7[n]8[Cu]9%10([N]%11(Cc8cc7C[N]74CC[N]5(CC[N]6(CC7)C(C)C)C(C)C)CC[N]9(CC[N]%10(CC%11)C(C)C)C(C)C)[O]13)([O]=C(C)C)OS(=O)(=[O]2)C(F)(F)F)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Weakly Coupled Biologically Relevant Cu(II)2(μ-η(1):η(1)-O2) cis-Peroxo Adduct that Binds Side-On to Additional Metal Ions. |
Authors of publication | Dalle, Kristian E.; Gruene, Tim; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 20 |
Pages of publication | 7428 - 7434 |
a | 10.9645 ± 0.001 Å |
b | 12.7788 ± 0.0012 Å |
c | 17.545 ± 0.0014 Å |
α | 72.769 ± 0.007° |
β | 80.175 ± 0.007° |
γ | 84.956 ± 0.007° |
Cell volume | 2311.7 ± 0.4 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1254 |
Residual factor for significantly intense reflections | 0.0773 |
Weighted residual factors for significantly intense reflections | 0.1866 |
Weighted residual factors for all reflections included in the refinement | 0.2096 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4121792.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.