Information card for entry 4123812

Structure parameters

• Formula: C12 H10 Br2 N2
• Calculated formula: C12 H10 Br2 N2
• SMILES: Brc1c(cccc1)NNc1c(Br)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: 14.634 ± 0.0005 Å
• b: 20.4371 ± 0.0006 Å
• c: 8.1543 ± 0.0003 Å
• α: 90°
• β: 96.873 ± 0.003°
• γ: 90°
• Cell volume: 2421.23 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No