Information card for entry 4108573

Structure parameters

• Chemical name: Hydrido[bis(pentafluorophenyl){2-[(2,2,6,6-tetramethylpiperidinium-1-yl)- methyl]phenyl}borate
• Formula: C31 H26 B D3 F10 N
• Calculated formula: C31 H26 B D3 F10 N
• SMILES: [BH](c1ccccc1C[NH+]1C(CCCC1(C)C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H]
• Title of publication: Molecular Tweezers for Hydrogen: Synthesis, Characterization, and Reactivity
• Authors of publication: Victor Sumerin; Felix Schulz; Michiko Atsumi; Cong Wang; Martin Nieger; Markku Leskelä; Timo Repo; Pekka Pyykkö; Bernhard Rieger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14117 - 14119
• a: 10.652 ± 0.001 Å
• b: 12.256 ± 0.001 Å
• c: 12.595 ± 0.001 Å
• α: 86.96 ± 0.01°
• β: 70.73 ± 0.01°
• γ: 65.17 ± 0.01°
• Cell volume: 1401.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No