Information card for entry 4038816

Structure parameters

• Formula: C18 H18 B F4 N O
• Calculated formula: C18 H18 B F4 N O
• 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: 9.2376 ± 0.0007 Å
• b: 16.4663 ± 0.0013 Å
• c: 23.0599 ± 0.0018 Å
• α: 101.102 ± 0.002°
• β: 91.828 ± 0.002°
• γ: 103.786 ± 0.002°
• Cell volume: 3331.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1314
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No