Information card for entry 4123813

Structure parameters

• Formula: C30 H30 B2 N2
• Calculated formula: C30 H30 B2 N2
• 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: 7.9059 ± 0.0005 Å
• b: 12.0886 ± 0.0007 Å
• c: 14.4605 ± 0.0009 Å
• α: 98.694 ± 0.005°
• β: 98.987 ± 0.005°
• γ: 107.194 ± 0.005°
• Cell volume: 1275.2 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No