Information card for entry 4036800

Structure parameters

• Chemical name: 3-((2-((methoxy-d3)carbonyl)phenyl)ethynyl)-1-methylquinolin-1-ium hexafluorophosphate(V)
• Formula: C20 H13 D3 F6 N O2 P
• Calculated formula: C20 H13 D3 F6 N O2 P
• SMILES: C[n+]1cc(cc2ccccc12)C#Cc1ccccc1C(=O)OC([2H])([2H])[2H].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Dipolar Bent and Linear Acetylenes Substituted by Cationic Quinolinium and Anionic Benzoates. Formation of Mesomeric Betaines.
• Authors of publication: Schmidt, Andreas; Batsyts, Sviatoslav; Smeyanov, Alexey; Freese, Tyll; Hübner, Eike G; Nieger, Martin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4202 - 4209
• a: 13.8271 ± 0.0008 Å
• b: 8.2406 ± 0.0005 Å
• c: 17.2704 ± 0.0009 Å
• α: 90°
• β: 106.37 ± 0.002°
• γ: 90°
• Cell volume: 1888.08 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No