Information card for entry 1553549

Structure parameters

• Formula: C28 H16 Br2
• Calculated formula: C28 H16 Br2
• Title of publication: Donor- and acceptor-functionalized dibenzo[a,e]pentalenes: modulation of the electronic band gap
• Authors of publication: Wilbuer, J.; Grenz, D. C.; Schnakenburg, G.; Esser, B.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 658
• a: 21.802 ± 0.003 Å
• b: 4.9336 ± 0.0005 Å
• c: 18.875 ± 0.003 Å
• α: 90°
• β: 90.188 ± 0.013°
• γ: 90°
• Cell volume: 2030.2 ± 0.5 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: 0.1474
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No