Information card for entry 2229040

Structure parameters

• Chemical name: 1-Chloromethyl-1,4-diazoniabicyclo[2.2.2]octane bis(hexafluorophosphate)
• Formula: C7 H15 Cl F12 N2 P2
• Calculated formula: C7 H15 Cl F12 N2 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClC[N+]12CC[NH+](CC2)CC1
• Title of publication: 1-Chloromethyl-1,4-diazoniabicyclo[2.2.2]octane bis(hexafluorophosphate)
• Authors of publication: Zhu, Run-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o346
• a: 14.414 ± 0.008 Å
• b: 12.976 ± 0.007 Å
• c: 16.115 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3014 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes