Information card for entry 1553551

Structure parameters

• Formula: C34 H28 Br2
• Calculated formula: C34 H28 Br2
• SMILES: Brc1ccc2C3C(c4ccc(Br)cc4C=3c3c(cc(cc3C)C)C)=C(c2c1)c1c(cc(cc1C)C)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: 11.131 ± 0.0004 Å
• b: 10.249 ± 0.0003 Å
• c: 11.763 ± 0.0004 Å
• α: 90°
• β: 101.301 ± 0.002°
• γ: 90°
• Cell volume: 1315.92 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1028
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No