Information card for entry 4063805

Structure parameters

• Chemical name: 1-Ethyl-2,2,6,6-pentamethylpiperidinium
• Formula: C29 H25 B F15 N
• Calculated formula: C29 H25 B F15 N
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[BH](c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C1(CCCC(C)(C)[NH+]1CC)(C)C
• Title of publication: Heterolytic Cleavage of H2by Frustrated B/N Lewis Pairs
• Authors of publication: Jiang, Chunfang; Blacque, Olivier; Fox, Thomas; Berke, Heinz
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2117
• a: 10.2209 ± 0.0006 Å
• b: 15.4745 ± 0.0006 Å
• c: 10.1157 ± 0.0006 Å
• α: 90°
• β: 114.872 ± 0.007°
• γ: 90°
• Cell volume: 1451.54 ± 0.16 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No