Information card for entry 4101293

Structure parameters

• Formula: C30 H30 B10
• Calculated formula: C30 H30 B10
• SMILES: [C]12345[C]678(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• Title of publication: Nickel-mediated regioselective [2 + 2 + 2] cycloaddition of carboryne with alkynes.
• Authors of publication: Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 24
• Pages of publication: 7728 - 7729
• a: 38.779 ± 0.002 Å
• b: 38.779 ± 0.002 Å
• c: 12.1544 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15829 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1837
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2629
• Weighted residual factors for all reflections included in the refinement: 0.3648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No