Information card for entry 7039068

Structure parameters

• Formula: C3 H6 As F6 N
• Calculated formula: C3 H6 As F6 N
• SMILES: [As](F)(F)(F)(F)(F)[F-].CCC#[NH+]
• Title of publication: Protonation of nitriles: isolation and characterization of alkyl- and arylnitrilium ions.
• Authors of publication: Haiges, Ralf; Baxter, Amanda F.; Goetz, Nadine R.; Axhausen, Joachim A.; Soltner, Theresa; Kornath, Andreas; Christe, Karl O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8494 - 8499
• a: 8.676 ± 0.001 Å
• b: 7.8918 ± 0.0009 Å
• c: 11.7685 ± 0.0014 Å
• α: 90°
• β: 108.761 ± 0.0017°
• γ: 90°
• Cell volume: 762.97 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No