Information card for entry 7154920

Structure parameters

• Formula: C14 H10 Br2 F2
• Calculated formula: C14 H10 Br2 F2
• SMILES: Brc1cc(F)c(CCc2ccc(Br)cc2)c(F)c1
• Title of publication: Synthesis of 1,2-biphenylethane based single-molecule diodes.
• Authors of publication: Galán, Elena; Perrin, Mickael L.; Lutz, Martin; van der Zant, Herre S. J.; Grozema, Ferdinand C.; Eelkema, Rienk
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2439 - 2443
• a: 8.0789 ± 0.0005 Å
• b: 5.2425 ± 0.0005 Å
• c: 31.267 ± 0.002 Å
• α: 90°
• β: 95.173 ± 0.005°
• γ: 90°
• Cell volume: 1318.88 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No