Information card for entry 4101686

Structure parameters

• Formula: C22 H13 B F12 O
• Calculated formula: C22 H13 B F12 O
• SMILES: [B](c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)[O](CC)CC
• Title of publication: Reversible, metal-free, heterolytic activation of H2 at room temperature.
• Authors of publication: Ullrich, Matthias; Lough, Alan J.; Stephan, Douglas W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 1
• Pages of publication: 52 - 53
• a: 18.1452 ± 0.0008 Å
• b: 12.6687 ± 0.0003 Å
• c: 19.7459 ± 0.0009 Å
• α: 90°
• β: 112.809 ± 0.0016°
• γ: 90°
• Cell volume: 4184.2 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0988
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1204
• 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