Information card for entry 1543145

Structure parameters

• Chemical name: 1,2,3,3-Tetramethyl-7-nitro-3,4-dihydroisoquinolinium tetrafluoroborate
• Formula: C13 H17 B F4 N2 O2
• Calculated formula: C13 H17 B F4 N2 O2
• SMILES: [B](F)(F)(F)[F-].O=N(=O)c1ccc2CC([N+](=C(c2c1)C)C)(C)C
• Title of publication: 1,2,3,3-Tetramethyl-7-nitro-3,4-dihydroisoquinolinium tetrafluoroborate
• Authors of publication: Bouzid, Mouna; Hrizi, Chakib; Kammoun, Majed
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160619
• a: 7.7265 ± 0.0002 Å
• b: 13.4792 ± 0.0004 Å
• c: 14.5827 ± 0.0003 Å
• α: 90°
• β: 96.073 ± 0.001°
• γ: 90°
• Cell volume: 1510.22 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.2189
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes