Information card for entry 4323627

Structure parameters

• Chemical name: Hydrotris(3-cumenyl-5-methyl-pyrazol-1-yl)- borato-copper(II)-3,5-di-tert-butylsemiquinone
• Formula: C53 H66 B Cu N6 O2
• Calculated formula: C53 H66 B Cu N6 O2
• Title of publication: Pocket Semiquinonate Complexes of Cobalt(II), Copper(II), and Zinc(II) Prepared with the Hydrotris(cumenylmethylpyrazolyl)borate Ligand
• Authors of publication: Michael Ruf; Bruce C. Noll; Markus D. Groner; Gordon T. Yee; Cortlandt G. Pierpont
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 4860 - 4865
• a: 19.3081 ± 0.0003 Å
• b: 13.0291 ± 0.0002 Å
• c: 21.4783 ± 0.0004 Å
• α: 90°
• β: 102.842 ± 0.001°
• γ: 90°
• Cell volume: 5268.08 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1548
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections: 0.2146
• Weighted residual factors for significantly intense reflections: 0.1568
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No