Information card for entry 4063576

Structure parameters

• Formula: C34 H52 B4 Cl2 N4 Y2
• Calculated formula: C34 H52 B4 Cl2 N4 Y2
• SMILES: [B]123=[CH]4[Y]56789%10%11%12%133([CH]1=[CH]%10[CH]%11=[CH]4%13)([CH]1=[CH]5[BH]6=[CH]%12[CH]7=[CH]81)([Cl][Y]1345678%10%11%12%13([B]%14(=[CH]3[CH]%10=[CH]%11[CH]%12=[CH]1%14)N(C=[N]7C(C)C)C(C)C)([BH]1=[CH]8[CH]6=[CH]5[CH]4=[CH]1%13)[Cl]9)N(C=[N]2C(C)C)C(C)C
• Title of publication: Rapid Entry to Functionalized Boratabenzene Complexes through Metal-Induced Hydroboration at the Anionic 1-H-Boratabenzene Ligand
• Authors of publication: Yuan, Yuanyuan; Wang, Xiufang; Li, Yuxue; Fan, Liyan; Xu, Xin; Chen, Yaofeng; Li, Guangyu; Xia, Wei
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4330
• a: 8.906 ± 0.002 Å
• b: 9.858 ± 0.002 Å
• c: 11.773 ± 0.003 Å
• α: 88.879 ± 0.005°
• β: 71.535 ± 0.004°
• γ: 76.056 ± 0.004°
• Cell volume: 949.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0881
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No