Information card for entry 4103928

Structure parameters

• Formula: C39 H81 B30 Cl Li N3 Ni3 O6
• Calculated formula: C39 H81 B30 Cl Li N3 Ni3 O6
• SMILES: [Cl]12[Ni]34[n]5c(C6[Ni]1([n]1c(C7[Ni]2([n]2c(C4C[C]489%10[C]%11%12%133[BH]3%144[BH]4%158[BH]8%169[BH]9%10%11[BH]%10%11%16[BH]%16%158[BH]8%144[BH]4%123[BH]%139%10[BH]%11%1684)cccc2)[C]2348[C]9%10%11(C7)[BH]7%122[BH]2%139[BH]9%14%10[BH]%103%11[BH]3%11%14[BH]%14%139[BH]9%122[BH]247[BH]8%103[BH]%11%1492)cccc1)[C]1234[C]789(C6)[BH]6%101[BH]1%117[BH]7%128[BH]829[BH]29%12[BH]%12%117[BH]7%101[BH]136[BH]482[BH]9%1271)cccc5.C[O]1CC[O](C)[Li]231([O](C)CC[O]2C)[O](C)CC[O]3C
• 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: 15.252 ± 0.003 Å
• b: 23.471 ± 0.004 Å
• c: 18.257 ± 0.004 Å
• α: 90°
• β: 91.508 ± 0.004°
• γ: 90°
• Cell volume: 6533 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1738
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No