Information card for entry 4323708

Structure parameters

• Chemical name: F-[3.1.1]-cryptand x NaCF3SO3
• Formula: C25 H30 F5 N2 Na O6 S
• Calculated formula: C25 H30 F5 N2 Na O6 S
• SMILES: [Na]12345([F]c6c7cccc6CN6Cc8c([F]1)c(ccc8)C[N]5(C7)CC[O]4CC[O]3CC[O]2CC6)OS(=O)(=O)C(F)(F)F
• Title of publication: The Coordination Chemistry of Fluorocarbons: Difluoro-m-cyclophane-Based Fluorocryptands and Their Group I and II Metal Ion Complexes
• Authors of publication: Herbert Plenio; Jörg Hermann; Ralph Diodone
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 5722 - 5729
• a: 9.439 ± 0.002 Å
• b: 20.388 ± 0.004 Å
• c: 28.308 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5448 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1291
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections: 0.3055
• Weighted residual factors for significantly intense reflections: 0.2428
• Goodness-of-fit parameter for all reflections: 1.103
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No