Information card for entry 4323710

Structure parameters

• Chemical name: HF-[3.1.1]-cryptand x NaCF3SO3
• Formula: C24 H31 Cl F N2 Na O7
• Calculated formula: C24 H31 Cl F N2 Na O7
• SMILES: Fc1c2CN3Cc4cc(ccc4)C[N]4(Cc1ccc2)CC[O]1CC[O]2CC[O]([Na]1245OCl(=[O]5)(=O)=O)CC3
• 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: 8.796 ± 0.002 Å
• b: 14.508 ± 0.003 Å
• c: 10.097 ± 0.002 Å
• α: 90°
• β: 96.49 ± 0.03°
• γ: 90°
• Cell volume: 1280.2 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No