Information card for entry 2241081

Structure parameters

• Chemical name: 2-Cyano-1-methylpyridinium tetrafluoroborate
• Formula: C7 H7 B F4 N2
• Calculated formula: C7 H7 B F4 N2
• SMILES: [n+]1(C)ccccc1C#N.[B](F)(F)(F)[F-]
• Title of publication: Crystal structure of 2-cyano-1-methylpyridinium tetrafluoroborate
• Authors of publication: Vaccaro, Francesca A.; Koplitz, Lynn V.; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o697 - o698
• a: 7.9704 ± 0.0016 Å
• b: 7.5527 ± 0.0015 Å
• c: 14.57 ± 0.003 Å
• α: 90°
• β: 90.312 ± 0.003°
• γ: 90°
• Cell volume: 877.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes