Information card for entry 4128428

Structure parameters

• Formula: C23 H20 S3
• Calculated formula: C23 H20 S3
• SMILES: c12c(cccc1C1c3c(c(ccc3)CS)C2c2c(cccc12)CS)CS
• Title of publication: Triptycene Tripods for the Formation of Highly Uniform and Densely Packed Self-Assembled Monolayers with Controlled Molecular Orientation.
• Authors of publication: Ishiwari, Fumitaka; Nascimbeni, Giulia; Sauter, Eric; Tago, Hiromu; Shoji, Yoshiaki; Fujii, Shintaro; Kiguchi, Manabu; Tada, Tomofumi; Zharnikov, Michael; Zojer, Egbert; Fukushima, Takanori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 5995 - 6005
• a: 15.775 ± 0.0012 Å
• b: 8.5272 ± 0.0006 Å
• c: 14.2714 ± 0.0011 Å
• α: 90°
• β: 100.924 ± 0.001°
• γ: 90°
• Cell volume: 1885 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No