Information card for entry 2226971

Structure parameters

• Chemical name: Ammonium hexafluoridophosphate–18-crown-6 (1/1)
• Formula: C12 H28 F6 N O6 P
• Calculated formula: C12 H28 F6 N O6 P
• SMILES: C1COCCOCCOCCOCCOCCO1.[P](F)(F)(F)(F)(F)[F-].[NH4+]
• Title of publication: Ammonium hexafluoridophosphate–18-crown-6 (1/1)
• Authors of publication: Wu, De-Hong; Wu, Qi-Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2132
• a: 12.559 ± 0.003 Å
• b: 8.7352 ± 0.0017 Å
• c: 18.6511 ± 0.0017 Å
• α: 90°
• β: 94.097 ± 0.01°
• γ: 90°
• Cell volume: 2040.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes