Information card for entry 4088902

Structure parameters

• Formula: C30 H56 B11 Cl2 Cu N3
• Calculated formula: C30 H56 B11 Cl2 Cu N3
• SMILES: [Cu](Cl)[Cl-].[N]1(=C([C]2345[C]678([BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)[B]1=C1N(C(C)C)C(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: 10.2288 ± 0.0003 Å
• b: 11.168 ± 0.0003 Å
• c: 17.6416 ± 0.0005 Å
• α: 85.76 ± 0.001°
• β: 73.996 ± 0.001°
• γ: 83.563 ± 0.001°
• Cell volume: 1923.02 ± 0.09 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: 0.1086
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No