Information card for entry 4134539

Structure parameters

• Common name: 3-23
• Formula: C12 H6 Cl2 F2 N2
• Calculated formula: C12 H6 Cl2 F2 N2
• SMILES: c1(c(cccc1F)Cl)/N=N/c1c(cccc1F)Cl
• Title of publication: Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene
• Authors of publication: Konrad, David B.; Savasci, Gökcen; Allmendinger, Lars; Trauner, Dirk; Ochsenfeld, Christian; Ali, Ahmed M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.806 ± 0.003 Å
• b: 3.8446 ± 0.001 Å
• c: 13.595 ± 0.004 Å
• α: 90°
• β: 113.794 ± 0.008°
• γ: 90°
• Cell volume: 564.6 ± 0.3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 5
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No