Information card for entry 4132627

Structure parameters

• Formula: C20.5 H25 Cl2 Cu N2 S
• Calculated formula: C20.5 H25 Cl2 Cu 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: 12.3475 ± 0.0008 Å
• b: 7.5762 ± 0.0007 Å
• c: 23.0412 ± 0.0016 Å
• α: 90°
• β: 104.263 ± 0.007°
• γ: 90°
• Cell volume: 2089 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No