Information card for entry 7129976

Structure parameters

• Formula: C60 H78 B2 F6 N6 Sb
• Calculated formula: C60 H78 B2 F6 N6 Sb
• SMILES: B1(N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)N1C=CN(B2N(c3c(cccc3C(C)C)C(C)C)C=CN2c2c(cccc2C(C)C)C(C)C)c2c1cccc2.F[Sb](F)(F)(F)(F)[F-]
• 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: 25.504 ± 0.0018 Å
• b: 16.6135 ± 0.0011 Å
• c: 15.9169 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6744.2 ± 0.8 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2198
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No