Information card for entry 7217138

Structure parameters

• Chemical name: N,N-Dimethyl-N-(8-benzoylnaphth-1-yl)ammonium tetrafluoroborate, 10-H.BF4
• Formula: C19 H18 B F4 N O
• Calculated formula: C19 H18 B F4 N O
• Title of publication: O- vs. N-protonation of 1-dimethylaminonaphthalene-8-ketones: formation of a peri N‒C bond or a hydrogen bond to the pi-electron density of a carbonyl group
• Authors of publication: Mercadal, Nerea; Day, Stephen P.; Jarmyn, Andrew; Pitak, Mateusz B.; Coles, Simon J.; Wilson, Claire; Rees, Gregory J.; Hanna, John V.; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 36
• Pages of publication: 8363
• a: 13.6452 ± 0.0005 Å
• b: 13.5547 ± 0.0004 Å
• c: 18.2545 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3376.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No