Information card for entry 4088901

Structure parameters

• Formula: C60 H112 B22 Cu2 I4 N6
• Calculated formula: C60 H112 B22 Cu2 I4 N6
• SMILES: [BH]1234[BH]567[C]89%101[C]1%115([BH]5%127[BH]726[BH]264[BH]43%10[BH]391[BH]1%115[BH]243[BH]%12761)[B]([N](=C8C(C)(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(C)C)C(=C(N1C(C)C)C)C.I[Cu]12[I][Cu]2([I]1)I.[BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]%14379[C]34%11([BH]471[BH]125[BH]268[BH]5%10%12[BH]%1334[BH]7125)[B]([N](=C%14C(C)(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C
• Title of publication: Synthesis and Structural Characterization of Carbene-Stabilized Carborane-Fused Azaborolyl Radical Cation and Dicarbollyl-Fused Azaborole
• Authors of publication: Wang, Hao; Zhang, Jiji; Lin, Zhenyang; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 16
• Pages of publication: 2579
• a: 9.724 ± 0.0015 Å
• b: 11.0917 ± 0.0018 Å
• c: 22.418 ± 0.004 Å
• α: 98.563 ± 0.003°
• β: 97.586 ± 0.003°
• γ: 102.177 ± 0.003°
• Cell volume: 2303.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No