Information card for entry 4101292

Structure parameters

• Formula: C18 H38 B10
• Calculated formula: C18 H38 B10
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%126[BH]615[BH]153[BH]3%13%14[BH]%159([C]9278C(=C(CCC)C(=C([C]45%14%159)CCC)CCC)CCC)[BH]%10%113[BH]%1261%13
• 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: 9.9134 ± 0.0009 Å
• b: 16.3843 ± 0.0015 Å
• c: 15.4447 ± 0.0014 Å
• α: 90°
• β: 104.198 ± 0.002°
• γ: 90°
• Cell volume: 2432 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No