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Information card for entry 4508379
Preview
Coordinates | 4508379.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H36 Cu4 F12 N8 O16 S4 |
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Calculated formula | C44 H36 Cu4 F12 N8 O16 S4 |
SMILES | [Cu]123([n]4c(c5[n]3cccc5)cccc4)[OH]([Cu]3([n]4c(c5[n]3cccc5)cccc4)[OH]1)[Cu]13([n]4c(c5[n]3cccc5)cccc4)[OH][Cu]3([n]4c(c5[n]3cccc5)cccc4)[OH]21.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Copper/TEMPO-Catalyzed Aerobic Alcohol Oxidation: Mechanistic Assessment of Different Catalyst Systems |
Authors of publication | Hoover, Jessica M.; Ryland, Bradford L.; Stahl, Shannon S. |
Journal of publication | ACS Catalysis |
Year of publication | 2013 |
Journal volume | 3 |
Journal issue | 11 |
Pages of publication | 2599 |
a | 25.452 ± 0.004 Å |
b | 13.8983 ± 0.0017 Å |
c | 15.856 ± 0.003 Å |
α | 90° |
β | 104.624 ± 0.007° |
γ | 90° |
Cell volume | 5427.2 ± 1.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0554 |
Residual factor for significantly intense reflections | 0.0363 |
Weighted residual factors for significantly intense reflections | 0.0827 |
Weighted residual factors for all reflections included in the refinement | 0.0919 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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