Information card for entry 4132675

Structure parameters

• Formula: C30 H22 O2
• Calculated formula: C30 H22 O2
• SMILES: C1(=O)c2c3c(c4c(c2)ccc2c4c4c5c(C(=O)CCc5ccc4C)c2)c(ccc3CC1)C
• Title of publication: Dimethylcethrene: A Chiroptical Diradicaloid Photoswitch.
• Authors of publication: Ravat, Prince; Šolomek, Tomáš; Häussinger, Daniel; Blacque, Olivier; Juríček, Michal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 34
• Pages of publication: 10839 - 10847
• a: 9.2601 ± 0.0011 Å
• b: 14.986 ± 0.0011 Å
• c: 14.9657 ± 0.0014 Å
• α: 90°
• β: 107.491 ± 0.004°
• γ: 90°
• Cell volume: 1980.8 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9553
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No