Information card for entry 4129061

Structure parameters

• Formula: C48 H34 Cl12 N2 Sb2
• Calculated formula: C48 H28 Cl12 N2 Sb2
• SMILES: c1(c2ccccc2c(c2ccccc12)[C+]1c2ccccc2C=Cc2ccccc12)[C+]1c2ccccc2C=Cc2c1cccc2.N#CC.Cl[Sb](Cl)(Cl)(Cl)([Cl-])Cl.N#CC.Cl[Sb](Cl)(Cl)(Cl)([Cl-])Cl
• Title of publication: Photo- and Thermal Interconversion of Multiconfigurational Strained Hydrocarbons Exhibiting Completely Switchable Oxidation to Stable Dicationic Dyes.
• Authors of publication: Ishigaki, Yusuke; Hayashi, Yuki; Suzuki, Takanori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 9.5813 ± 0.0005 Å
• b: 9.7045 ± 0.0004 Å
• c: 14.8304 ± 0.0007 Å
• α: 71.271 ± 0.004°
• β: 76.563 ± 0.004°
• γ: 84.617 ± 0.004°
• Cell volume: 1269.91 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No