Information card for entry 1514704

Structure parameters

• Formula: C42 H36 B F15 Sc
• Calculated formula: C42 H36 B F15 Sc
• Title of publication: Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide
• Authors of publication: Berkefeld, Andreas; Piers, Warren E.; Parvez, Masood; Castro, Ludovic; Maron, Laurent; Eisenstein, Odile
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2152
• a: 13.9542 ± 0.0003 Å
• b: 16.0174 ± 0.0005 Å
• c: 17.9508 ± 0.0005 Å
• α: 90°
• β: 97.5764 ± 0.0015°
• γ: 90°
• Cell volume: 3977.16 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1042
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No