Information card for entry 4038818

Structure parameters

• Formula: C18 H21 B F4 N2
• Calculated formula: C18 H21 B F4 N2
• 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: 12.1916 ± 0.0006 Å
• b: 9.9536 ± 0.0005 Å
• c: 14.3268 ± 0.0007 Å
• α: 90°
• β: 100.697 ± 0.001°
• γ: 90°
• Cell volume: 1708.35 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No