Information card for entry 2226089

Structure parameters

• Chemical name: 1-Cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate monohydrate
• Formula: C8 H16 B F4 N3 O
• Calculated formula: C8 H16 B F4.002 N3 O
• Title of publication: 1-Cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate monohydrate
• Authors of publication: Cai, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1413
• a: 17.288 ± 0.004 Å
• b: 6.8663 ± 0.0014 Å
• c: 9.776 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1160.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes