Information card for entry 2205371

Structure parameters

• Chemical name: 1-Chloromethyl-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate deuterochloroform solvate
• Formula: C8 H14 B Cl4 D F4 N2
• Calculated formula: C8 H14 B Cl4 D F4 N2
• SMILES: C([N+]12CCN(CC1)CC2)Cl.[B](F)(F)(F)[F-].C([2H])(Cl)(Cl)Cl
• Title of publication: 1-Chloromethyl-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate deuterochloroform solvate
• Authors of publication: Batsanov, Andrei S.; Trmcic, Jelena; Sandford, Graham
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o681 - o682
• a: 22.368 ± 0.003 Å
• b: 8.4961 ± 0.0011 Å
• c: 7.4726 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1420.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.048
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes