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Information card for entry 4339931
Preview
Coordinates | 4339931.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H44.97 Cu3 F3 N6 Na O9 S |
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Calculated formula | C31 H44.968 Cu3 F3 N6 Na O9 S |
SMILES | c1cccc2C3(C)CN(C(=O)C)[Cu]45[Cu]67([Cu]84([n]4ccccc4C(CN5C(=O)C)(C)C[N]8=C(C)O7)OC(=[N]6C3)C)[n]12.C(F)(F)(F)S(=O)(=O)[O-].[Na+].C1CCCO1.O |
Title of publication | Delocalized mixed-valence bi- and trinuclear complexes with short Cu-Cu bonds. |
Authors of publication | Yang, Lei; Powell, Douglas R.; Klein, Eric L.; Grohmann, Andreas; Houser, Robert P. |
Journal of publication | Inorganic chemistry |
Year of publication | 2007 |
Journal volume | 46 |
Journal issue | 17 |
Pages of publication | 6831 - 6833 |
a | 12.633 ± 0.003 Å |
b | 19.231 ± 0.005 Å |
c | 15.626 ± 0.005 Å |
α | 90° |
β | 93.685 ± 0.009° |
γ | 90° |
Cell volume | 3788.4 ± 1.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.123 |
Residual factor for significantly intense reflections | 0.0567 |
Weighted residual factors for significantly intense reflections | 0.1038 |
Weighted residual factors for all reflections included in the refinement | 0.114 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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