Information card for entry 1559032

Structure parameters

• Formula: C26 H18 S2
• Calculated formula: C26 H18 S2
• SMILES: S1CCc2cc(ccc12)C#Cc1ccc(C#Cc2cc3CCSc3cc2)cc1
• Title of publication: Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives.
• Authors of publication: Dekkiche, Hervé; Gemma, Andrea; Tabatabaei, Fatemeh; Batsanov, Andrei S.; Niehaus, Thomas; Gotsmann, Bernd; Bryce, Martin R.
• Journal of publication: Nanoscale
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 36
• Pages of publication: 18908 - 18917
• a: 12.3046 ± 0.001 Å
• b: 8.9443 ± 0.0008 Å
• c: 9.132 ± 0.0007 Å
• α: 90°
• β: 98.241 ± 0.007°
• γ: 90°
• Cell volume: 994.65 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0608
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No