Information card for entry 1556718

Structure parameters

• Formula: C8 H6 N4 S
• Calculated formula: C8 H6 N4 S
• SMILES: Sc1cnc(nc1)c1cncnc1
• 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: 3.8332 ± 0.0004 Å
• b: 10.1817 ± 0.0011 Å
• c: 10.393 ± 0.0013 Å
• α: 91.928 ± 0.01°
• β: 92.817 ± 0.01°
• γ: 90.42 ± 0.009°
• Cell volume: 404.89 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No