Information card for entry 4088903

Structure parameters

• Formula: C30 H55 B10 N3
• Calculated formula: C30 H55 B10 N3
• SMILES: [N]1([B]([C]234[BH]56[BH]78[BH]9%10[BH]%11%128[BH]867[BH]625[BH]253[BH]9%11([BH]%12862)[C]4%105C=1C(C)(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C)c1c(cccc1C(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: 10.8512 ± 0.0003 Å
• b: 17.8546 ± 0.0005 Å
• c: 17.9252 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3472.9 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1949
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No