Information card for entry 7217133

Structure parameters

• Chemical name: 1-Dimethylamino-4-trifluoroacetylnaphthalene 13
• Formula: C14 H12 F3 N O
• Calculated formula: C14 H12 F3 N O
• SMILES: FC(F)(F)C(=O)c1ccc(N(C)C)c2ccccc12
• 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: 7.2319 ± 0.0013 Å
• b: 8.6574 ± 0.0013 Å
• c: 19.901 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1246 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No