Information card for entry 1553547

Structure parameters

• Formula: C18 H12 Br2
• Calculated formula: C18 H12 Br2
• SMILES: Brc1ccc2c(c1)C(=C1C2=C(C)c2c1ccc(Br)c2)C
• 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: 5.3248 ± 0.0004 Å
• b: 17.2473 ± 0.001 Å
• c: 7.6729 ± 0.0006 Å
• α: 90°
• β: 96.167 ± 0.006°
• γ: 90°
• Cell volume: 700.59 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No