Information card for entry 7035093

Structure parameters

• Formula: C21 H13 B F10 N2
• Calculated formula: C21 H13 B F10 N2
• SMILES: [B]1(Cc2cc(cc(C)[n]12)N(C)C)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Intramolecular pyridine-based frustrated Lewis-pairs.
• Authors of publication: Körte, Leif A; Warner, Robin; Vishnevskiy, Yury V.; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 21
• Pages of publication: 9992 - 10002
• a: 12.0013 ± 0.0003 Å
• b: 11.1213 ± 0.0002 Å
• c: 14.8617 ± 0.0003 Å
• α: 90°
• β: 93.86 ± 0.002°
• γ: 90°
• Cell volume: 1979.09 ± 0.07 ų
• Cell temperature: 94.98 ± 0.13 K
• Ambient diffraction temperature: 94.98 ± 0.13 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: 0.0459
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No