Information card for entry 1556716

Structure parameters

• Formula: C20 H22 N8 O2 S4
• Calculated formula: C20 H22 N8 O2 S4
• SMILES: c1(ncc(cn1)c1ncccn1)SSc1ncc(cn1)c1ncccn1.S(=O)(C)C.S(=O)(C)C
• Title of publication: Self-Assembled Monolayers with Distributed Dipole Moments Originating from Bipyrimidine Units
• Authors of publication: Gärtner, Michael; Sauter, Eric; Nascimbeni, Giulia; Wiesner, Adrian; Kind, Martin; Werner, Philipp; Schuch, Christian; Abu-Husein, Tarek; Asyuda, Andika; Bats, Jan W.; Bolte, Michael; Zojer, Egbert; Terfort, Andreas; Zharnikov, Michael
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2019
• a: 31.892 ± 0.005 Å
• b: 5.1921 ± 0.0007 Å
• c: 14.655 ± 0.002 Å
• α: 90°
• β: 101.697 ± 0.003°
• γ: 90°
• Cell volume: 2376.3 ± 0.6 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2669
• Residual factor for significantly intense reflections: 0.1608
• Weighted residual factors for significantly intense reflections: 0.2896
• Weighted residual factors for all reflections included in the refinement: 0.3284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No