Information card for entry 7217137

Structure parameters

• Chemical name: 1-dimethylammonium-8-(2,2-dimethylpropanoyl)naphthalene triflate 9-H.triflate
• Formula: C18 H22 F3 N O4 S
• Calculated formula: C18 H22 F3 N O4 S
• SMILES: O=C(c1cccc2cccc([NH+](C)C)c12)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 21.072 ± 0.004 Å
• b: 11.828 ± 0.003 Å
• c: 16.397 ± 0.004 Å
• α: 90°
• β: 112.765 ± 0.014°
• γ: 90°
• Cell volume: 3768.4 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No