Information card for entry 4021381

Structure parameters

• Common name: DBPhen B(C6F5)4
• Chemical name: 1,5-Di-tert-butyl-phenalenyl tetrakis(pentafluorophenyl)borate
• Formula: C45 H25 B F20
• Calculated formula: C45 H25 B F20
• Title of publication: Steric Modulations in the Reversible Dimerizations of Phenalenyl Radicals via Unusually Weak Carbon-Centered π- and σ-Bonds
• Authors of publication: V. Zaitsev; S. V. Rosokha; M. Head-Gordon; J. K. Kochi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 520 - 526
• a: 14.6171 ± 0.001 Å
• b: 15.4337 ± 0.0012 Å
• c: 17.8177 ± 0.0014 Å
• α: 90°
• β: 92.162 ± 0.002°
• γ: 90°
• Cell volume: 4016.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1507
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No