Information card for entry 4123814

Structure parameters

• Formula: C21 H20 B Br N2
• Calculated formula: C21 H20 B Br N2
• SMILES: Brc1c(B2Nc3c(N2c2c(cc(cc2C)C)C)cccc3)cccc1
• Title of publication: B2N2-Dibenzo[a,e]pentalenes: Effect of the BN Orientation Pattern on Antiaromaticity and Optoelectronic Properties.
• Authors of publication: Wang, Xiao-Ye; Narita, Akimitsu; Feng, Xinliang; Müllen, Klaus
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 7668 - 7671
• a: 7.8983 ± 0.0006 Å
• b: 14.439 ± 0.0008 Å
• c: 16.3846 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1868.6 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No