Information card for entry 4103930

Structure parameters

• Formula: C18 H25 B10 N
• Calculated formula: C18 H25 B10 N
• SMILES: n1c(C2C[C]3456[C]789(C(=C2C)c2ccccc2)[BH]2%103[BH]3%114[BH]4%125[BH]567[BH]67%12[BH]%12%114[BH]4%103[BH]382[BH]956[BH]7%1243)cccc1
• Title of publication: Nickel-Mediated Three-Component Cycloaddition Reaction of Carboryne, Alkenes, and Alkynes
• Authors of publication: Zaozao Qiu; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2084 - 2085
• a: 12.961 ± 0.002 Å
• b: 7.0537 ± 0.0011 Å
• c: 23.025 ± 0.003 Å
• α: 90°
• β: 98.982 ± 0.002°
• γ: 90°
• Cell volume: 2079.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No