Information card for entry 2208733

Structure parameters

• Chemical name: 1,4,10,13-Tetraoxa-7,16-diazoniacyclooctadecane bis(hexafluorophosphate)
• Formula: C12 H28 F12 N2 O4 P2
• Calculated formula: C12 H28 F12 N2 O4 P2
• SMILES: C1COCCOCC[NH2+]CCOCCOCC[NH2+]1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 1,4,10,13-Tetraoxa-7,16-diazoniacyclooctadecane bis(hexafluorophosphate): PF~6~^{-^} acting as a pseudohalide
• Authors of publication: Janzen, Daron E.; Botros, Maikel E.; Helton, Gregory P.; VanDerveer, Donald G.; Grant, Gregory J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1550 - o1552
• a: 9.269 ± 0.002 Å
• b: 10.333 ± 0.002 Å
• c: 12.264 ± 0.003 Å
• α: 90°
• β: 110.647 ± 0.007°
• γ: 90°
• Cell volume: 1099.2 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes