Information card for entry 1576999

Structure parameters

• Formula: C23 H20 Br2 O4
• Calculated formula: C23 H20 Br2 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: 20.433 ± 0.005 Å
• b: 9.03 ± 0.002 Å
• c: 11.857 ± 0.003 Å
• α: 90°
• β: 106.6 ± 0.014°
• γ: 90°
• Cell volume: 2096.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No