Information card for entry 7115162

Structure parameters

• Chemical name: [1-(pyrid-2-yl)-3-(2',5'-dimethoxyphen-1-yl)pyrazole][hydrido- tris-(3-cyclohexylpyrazol-1-yl}borato]copper(II) tetrafluoroborate dichloroform solvate
• Formula: C45 H57 B2 Cl6 Cu F4 N9 O2
• Calculated formula: C45 H57 B2 Cl6 Cu F4 N9 O2
• Title of publication: An intramolecular π‒π interaction has no effect on the lifetime of an aryl radical cation
• Authors of publication: Liu, Xiaoming; Kilner, Colin A.; Thornton-Pett, Mark; Halcrow, Malcolm A.; Yellowlees, Lesley J.; Chia, Li Mei Lindy; Trofimenko, Swiatoslaw
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 1947
• a: 11.8709 ± 0.0002 Å
• b: 20.8196 ± 0.0003 Å
• c: 21.6065 ± 0.0004 Å
• α: 90°
• β: 98.715 ± 0.0011°
• γ: 90°
• Cell volume: 5278.34 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No