Information card for entry 7014661

Structure parameters

• Formula: C62 H73 B2 Cu N5
• Calculated formula: C62 H73 B2 Cu N5
• SMILES: [Cu]123([N](CC[N]2(C)C)(CC[N]3(C)C)CC[N]1(C)C)[N]#CC.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Spectroscopic and computational characterization of Cu(II)-OOR (R = H or cumyl) complexes bearing a Me(6)-tren ligand.
• Authors of publication: Choi, Yu Jin; Cho, Kyung-Bin; Kubo, Minoru; Ogura, Takashi; Karlin, Kenneth D.; Cho, Jaeheung; Nam, Wonwoo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 2234 - 2241
• a: 11.9513 ± 0.0017 Å
• b: 12.3535 ± 0.0018 Å
• c: 18.16 ± 0.003 Å
• α: 90.838 ± 0.003°
• β: 91.333 ± 0.003°
• γ: 90.275 ± 0.003°
• Cell volume: 2680.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No