Information card for entry 4132674

Structure parameters

• Formula: C30 H20
• Calculated formula: C30 H20
• SMILES: [C@]12(C=Cc3c4c1c1c(cc4ccc3)ccc3c1c1c4c(c3)cccc4C=C[C@@]21C)C.[C@@]12(C=Cc3c4c1c1c(cc4ccc3)ccc3c1c1c4c(c3)cccc4C=C[C@]21C)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: 7.82299 ± 0.00016 Å
• b: 17.3405 ± 0.0004 Å
• c: 13.9697 ± 0.0003 Å
• α: 90°
• β: 96.824 ± 0.002°
• γ: 90°
• Cell volume: 1881.63 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 2
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No