Information card for entry 4132851

Structure parameters

• Formula: C30 H40 N2 O2 S4
• Calculated formula: C30 H40 N2 O2 S4
• SMILES: c1(ccc(s1)SCC)C1=C2C(=O)N(C(c3ccc(s3)SCC)=C2C(=O)N1CCCCCC)CCCCCC
• Title of publication: Resonant Transport in Single Diketopyrrolopyrrole Junctions.
• Authors of publication: Zang, Yaping; Ray, Suman; Fung, E-Dean; Borges, Anders; Garner, Marc H.; Steigerwald, Michael L.; Solomon, Gemma C.; Patil, Satish; Venkataraman, Latha
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13167 - 13170
• a: 8.712 ± 0.012 Å
• b: 9.31 ± 0.012 Å
• c: 10.408 ± 0.014 Å
• α: 90.938 ± 0.015°
• β: 106.524 ± 0.011°
• γ: 110.571 ± 0.016°
• Cell volume: 751.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No