Information card for entry 4132630

Structure parameters

• Formula: C27 H30 Au Cl3 N2 S
• Calculated formula: C27 H30 Au Cl3 N2 S
• 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: 32.2745 ± 0.0012 Å
• b: 7.7536 ± 0.0002 Å
• c: 23.0815 ± 0.0007 Å
• α: 90°
• β: 109.981 ± 0.004°
• γ: 90°
• Cell volume: 5428.3 ± 0.3 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No