Information card for entry 1556717

Structure parameters

• Chemical name: 5-Bromo-2,5'-bipyrimidine
• Formula: C8 H5 Br N4
• Calculated formula: C8 H5 Br N4
• SMILES: Brc1cnc(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: 5.4612 ± 0.0004 Å
• b: 21.4321 ± 0.0014 Å
• c: 7.3001 ± 0.0005 Å
• α: 90°
• β: 103.663 ± 0.001°
• γ: 90°
• Cell volume: 830.26 ± 0.1 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No