Information card for entry 7036364

Structure parameters

• Chemical name: 6-(Dimethylammonium)-1,2-dihydroacenaphthylen-5-yl)trifluoroborate
• Formula: C17 H21 B F3 N O
• Calculated formula: C17 H21 B F3 N O
• SMILES: [NH+](c1ccc2CCc3ccc([B](F)(F)F)c1c23)(C)C.O=C(C)C
• Title of publication: Naphthylaminoborane: from structural switches to frustrated Lewis pair reactivity.
• Authors of publication: Pla, Daniel; Sadek, Omar; Cadet, Sarah; Mestre-Voegtlé, Béatrice; Gras, Emmanuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18340 - 18346
• a: 7.7848 ± 0.0009 Å
• b: 8.3548 ± 0.001 Å
• c: 13.5437 ± 0.0014 Å
• α: 101.869 ± 0.002°
• β: 103.288 ± 0.003°
• γ: 99.358 ± 0.003°
• Cell volume: 818.35 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No