Information card for entry 1553550

Structure parameters

• Chemical name: jm192.1
• Formula: C36 H32 Br2
• Calculated formula: C36 H32 Br2
• SMILES: c1(cc2c(C3=C(c4cc(Br)ccc4C3=C2c2ccc(cc2)C(C)(C)C)c2ccc(C(C)(C)C)cc2)cc1)Br
• 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: 10.0648 ± 0.0005 Å
• b: 11.6684 ± 0.0006 Å
• c: 12.2462 ± 0.0006 Å
• α: 77.981 ± 0.002°
• β: 86.017 ± 0.002°
• γ: 79.287 ± 0.002°
• Cell volume: 1381.44 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No