Information card for entry 7217135

Structure parameters

• Chemical name: 2-Hydroxy-2-methyl-1,1-dimethyl-1,2-dihydrobenzo[cd]indol-1-ium triflate at 150K 7-H.triflate
• Formula: C15 H16 F3 N O4 S
• Calculated formula: C15 H16 F3 N O4 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.OC1([N+](c2cccc3cccc1c23)(C)C)C
• 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: 13.8475 ± 0.001 Å
• b: 7.7466 ± 0.0004 Å
• c: 15.6785 ± 0.0009 Å
• α: 90°
• β: 106.669 ± 0.006°
• γ: 90°
• Cell volume: 1611.17 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1289
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No