Information card for entry 2242610

Structure parameters

• Chemical name: 4-Cyano-1-methylpyridinium hexafluoridophosphate
• Formula: C7 H7 F6 N2 P
• Calculated formula: C7 H7 F6 N2 P
• SMILES: [n+]1(C)ccc(cc1)C#N.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Crystal structures of the hexafluoridophosphate salts of the isomeric 2-, 3- and 4-cyano-1-methylpyridinium cations and determination of solid-state interaction energies
• Authors of publication: Mague, Joel T.; Larrabee, Erin; Olivier, David; Vaccaro, Francesca; Riley, Kevin E.; Koplitz, Lynn V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1322 - 1329
• a: 8.5293 ± 0.0006 Å
• b: 8.6264 ± 0.0007 Å
• c: 13.3589 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 982.91 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0337
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes