Information card for entry 4103929

Structure parameters

• Formula: C6 H18 B10 O2
• Calculated formula: C6 H18 B10 O2
• SMILES: [C]1234([CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)CCC(=O)OC
• 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: 21.807 ± 0.004 Å
• b: 10.773 ± 0.002 Å
• c: 24.597 ± 0.005 Å
• α: 90°
• β: 108.214 ± 0.005°
• γ: 90°
• Cell volume: 5489 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1893
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No