Information card for entry 1553548

Structure parameters

• Formula: C20 H16 Br2
• Calculated formula: C20 H16 Br2
• SMILES: Brc1ccc2C3=C(CC)c4c(ccc(Br)c4)C3=C(c2c1)CC
• 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: 6.6723 ± 0.0015 Å
• b: 8.653 ± 0.002 Å
• c: 15.099 ± 0.003 Å
• α: 90°
• β: 111.66 ± 0.01°
• γ: 90°
• Cell volume: 810.2 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 3
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No