Information card for entry 4132631

Structure parameters

• Formula: C14 H20 Au Cl N2 S
• Calculated formula: C14 H20 Au Cl N2 S
• SMILES: [Au](Cl)=C1N(c2c(N1C(C)C)ccc(SC)c2)C(C)C
• 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: 9.34 ± 0.0005 Å
• b: 9.4284 ± 0.0005 Å
• c: 9.9843 ± 0.0005 Å
• α: 80.472 ± 0.004°
• β: 72.891 ± 0.005°
• γ: 73.52 ± 0.004°
• Cell volume: 802.56 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No