Information card for entry 4121300

Structure parameters

• Formula: C17 H20 S2 Si
• Calculated formula: C17 H20 S2 Si
• SMILES: [Si]1(CCC1)(c1ccc(SC)cc1)c1ccc(SC)cc1
• Title of publication: Silicon Ring Strain Creates High-Conductance Pathways in Single-Molecule Circuits
• Authors of publication: Timothy A. Su; Jonathan R. Widawsky; Haixing Li; Rebekka S. Klausen; James L. Leighton; Michael L. Steigerwald; Latha Venkataraman; Colin Nuckolls
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18331 - 18334
• a: 28.882 ± 0.003 Å
• b: 7.1096 ± 0.0006 Å
• c: 8.0556 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654.1 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No