Information card for entry 4123815

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: 7.8679 ± 0.0004 Å
• b: 12.1091 ± 0.0006 Å
• c: 14.4027 ± 0.0008 Å
• α: 100.757 ± 0.004°
• β: 96.057 ± 0.005°
• γ: 107.155 ± 0.004°
• Cell volume: 1269.12 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No