Information card for entry 7129974

Structure parameters

• Formula: C60 H78 B2 N6
• Calculated formula: C60 H78 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: 10.8314 ± 0.0008 Å
• b: 13.2692 ± 0.0011 Å
• c: 38.304 ± 0.003 Å
• α: 90°
• β: 91.671 ± 0.003°
• γ: 90°
• Cell volume: 5502.9 ± 0.7 ų
• Cell temperature: 136 ± 2 K
• Ambient diffraction temperature: 136 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: 0.0605
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No