Information card for entry 1576997

Structure parameters

• Formula: C22 H20 O4
• Calculated formula: C22 H20 O4
• Title of publication: Dimerisation of aryl-substituted bicyclobutanes (BCBs): Revealing a new mode of 1,3-dipolar background reactivity
• Authors of publication: Werz, Daniel B.; George, Malini; Knyazev, Daniil A.; Świątek, Kamil; von Köller, Heinrich
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 6.5073 ± 0.0013 Å
• b: 7.6713 ± 0.0014 Å
• c: 18.211 ± 0.004 Å
• α: 99.787 ± 0.007°
• β: 92.633 ± 0.007°
• γ: 99.396 ± 0.009°
• Cell volume: 881.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No