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Information card for entry 4132626
Preview
Coordinates | 4132626.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H52 Ag2 Cl6 N4 S2 |
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Calculated formula | C42 H52 Ag2 Cl6 N4 S2 |
SMILES | C1(N(c2c(ccc(c2)c2ccc(SC)cc2)N1C(C)C)C(C)C)=[Ag]1[Cl][Ag](=C2N(c3c(ccc(c3)c3ccc(SC)cc3)N2C(C)C)C(C)C)[Cl]1.C(Cl)Cl.C(Cl)Cl |
Title of publication | In Situ Formation of N-Heterocyclic Carbene-Bound Single-Molecule Junctions. |
Authors of publication | Doud, Evan A.; Inkpen, Michael S.; Lovat, Giacomo; Montes, Enrique; Paley, Daniel W.; Steigerwald, Michael L.; Vázquez, Héctor; Venkataraman, Latha; Roy, Xavier |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2018 |
Journal volume | 140 |
Journal issue | 28 |
Pages of publication | 8944 - 8949 |
a | 14.2598 ± 0.0006 Å |
b | 11.7679 ± 0.0005 Å |
c | 15.0014 ± 0.0007 Å |
α | 90° |
β | 106.365 ± 0.005° |
γ | 90° |
Cell volume | 2415.37 ± 0.19 Å3 |
Cell temperature | 293.94 ± 0.19 K |
Ambient diffraction temperature | 293.94 ± 0.19 K |
Number of distinct elements | 6 |
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 | 0.0809 |
Residual factor for significantly intense reflections | 0.053 |
Weighted residual factors for significantly intense reflections | 0.1249 |
Weighted residual factors for all reflections included in the refinement | 0.1433 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation probe | x-ray |
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/4132626.html
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Users of the data should acknowledge the original authors of the
structural data.