Information card for entry 2226598

Structure parameters

• Chemical name: 1-Cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide dihydrate
• Formula: C8 H18 Br N3 O2
• Calculated formula: C8 H18 Br N3 O2
• Title of publication: 1-Cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide dihydrate
• Authors of publication: Cai, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1527
• a: 7.461 ± 0.005 Å
• b: 12.008 ± 0.007 Å
• c: 13.236 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1185.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes