Information card for entry 4118576

Structure parameters

• Formula: C48 H58 B Cu N2 O4
• Calculated formula: C48 H58 B Cu N2 O4
• Title of publication: Catalytic Boracarboxylation of Alkynes with Diborane and Carbon Dioxide by an N-Heterocyclic Carbene Copper Catalyst
• Authors of publication: Liang Zhang; Jianhua Cheng; Béatrice Carry; Zhaomin Hou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14314 - 14317
• a: 10.384 ± 0.002 Å
• b: 24.651 ± 0.006 Å
• c: 18.961 ± 0.004 Å
• α: 90°
• β: 97.555 ± 0.004°
• γ: 90°
• Cell volume: 4811.4 ± 1.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No