Information card for entry 2231090

Structure parameters

• Chemical name: 4,7,13,18-Tetraoxa-1,10-diazoniabicyclo[8.5.5]icosane bis(hexafluoridophosphate)
• Formula: C14 H30 F12 N2 O4 P2
• Calculated formula: C14 H30 F12 N2 O4 P2
• SMILES: C1COCCOCC[NH+]2CCOCC[NH+]1CCOCC2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 4,7,13,18-Tetraoxa-1,10-diazoniabicyclo[8.5.5]icosane bis(hexafluoridophosphate)
• Authors of publication: Sen Gupta, Nalinava; Wragg, David S.; Tilset, Mats; Omtvedt, Jon Petter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1929 - o1930
• a: 10.8297 ± 0.0016 Å
• b: 16.485 ± 0.002 Å
• c: 12.6846 ± 0.0019 Å
• α: 90°
• β: 95.538 ± 0.002°
• γ: 90°
• Cell volume: 2254 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes