Information card for entry 7129973

Structure parameters

• Formula: C56 H76 B2 N6
• Calculated formula: C56 H76 B2 N6
• Title of publication: Crystalline radical cations of bis-BN-based analogues of Thiele's hydrocarbon
• Authors of publication: Xie, Zhuofeng; Dai, Yuyang; Bao, Manling; Feng, Zhongtao; Wang, Wenjuan; Liu, Chunmeng; Wang, Xinping; Su, Yuanting
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.5484 ± 0.001 Å
• b: 13.4967 ± 0.0011 Å
• c: 17.0112 ± 0.0014 Å
• α: 69.016 ± 0.003°
• β: 82.118 ± 0.003°
• γ: 81.64 ± 0.003°
• Cell volume: 2650.1 ± 0.4 ų
• Cell temperature: 134 ± 2 K
• Ambient diffraction temperature: 134 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: 0.0628
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No