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Information card for entry 4122069
Preview
Coordinates | 4122069.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H22 Co F4 K2 N2 S4 |
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Calculated formula | C32 H22 Co F4 K2 N2 S4 |
SMILES | C1(=C(c2ccc(F)cc2)S[Co]2(S1)SC(=C(c1ccc(cc1)F)S2)c1ccc(F)cc1)c1ccc(cc1)F.[K+].N#CC.[K+].N#CC |
Title of publication | Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes. |
Authors of publication | Letko, Christopher S.; Panetier, Julien A.; Head-Gordon, Martin; Tilley, T. Don |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 26 |
Pages of publication | 9364 - 9376 |
a | 35.357 ± 0.002 Å |
b | 5.8724 ± 0.0004 Å |
c | 18.3834 ± 0.0016 Å |
α | 90° |
β | 120.376 ± 0.008° |
γ | 90° |
Cell volume | 3293 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0453 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.0686 |
Weighted residual factors for all reflections included in the refinement | 0.074 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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