Information card for entry 4134541

Structure parameters

• Common name: 621-cis
• Formula: C12 H6 Cl4 N2
• Calculated formula: C12 H6 Cl4 N2
• SMILES: c1(c(cccc1Cl)Cl)/N=N\c1c(cccc1Cl)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: 10.9223 ± 0.0006 Å
• b: 7.4039 ± 0.0004 Å
• c: 16.2847 ± 0.0009 Å
• α: 90°
• β: 107.709 ± 0.006°
• γ: 90°
• Cell volume: 1254.5 ± 0.13 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No