Information card for entry 4132628

Structure parameters

• Formula: C20 H24 Au Cl N2 S
• Calculated formula: C20 H24 Au Cl N2 S
• SMILES: [Au](Cl)=C1N(c2c(N1C(C)C)ccc(c1ccc(SC)cc1)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: 8.5453 ± 0.0003 Å
• b: 10.0951 ± 0.0003 Å
• c: 12.3151 ± 0.0004 Å
• α: 104.024 ± 0.003°
• β: 106.985 ± 0.003°
• γ: 94.21 ± 0.003°
• Cell volume: 973.77 ± 0.06 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0241
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No