Information card for entry 7039142

Structure parameters

• Formula: C50 H50 B Cu N4 P2
• Calculated formula: C50 H50 B Cu N4 P2
• SMILES: [Cu]1([n]2cccn2[B]2(C3CCCC2CCC3)[n]2ccc[n]12)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Catalyst design based on agostic interactions: synthesis, characterization, and catalytic activity of bis(pyrazolyl)borate copper complexes.
• Authors of publication: Cao, Hou-Ji; Zhao, Qianyi; Zhang, Qian-Fan; Li, Jiaxuan; Hamilton, Ewan J. M.; Zhang, Jie; Wang, Lai-Sheng; Chen, Xuenian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10194 - 10199
• a: 12.083 ± 0.0005 Å
• b: 23.5983 ± 0.0009 Å
• c: 15.664 ± 0.0006 Å
• α: 90°
• β: 100.122 ± 0.0015°
• γ: 90°
• Cell volume: 4396.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No