Information card for entry 4038817

Structure parameters

• Formula: C22 H20 B F4 N
• Calculated formula: C22 H20 B F4 N
• Title of publication: Modeling Biologically Important NH···π Interactions Using <i>peri</i>-Disubstituted Naphthalenes.
• Authors of publication: Pozharskii, Alexander F.; Dyablo, Olga V.; Pogosova, Olga G.; Ozeryanskii, Valery A.; Filarowski, Aleksander; Vasilikhina, Kseniya M.; Dzhangiryan, Narek A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12468 - 12481
• a: 12.0267 ± 0.0004 Å
• b: 8.0762 ± 0.0003 Å
• c: 19.1306 ± 0.0005 Å
• α: 90°
• β: 96.044 ± 0.003°
• γ: 90°
• Cell volume: 1847.83 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0891
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No