Information card for entry 7029089

Structure parameters

• Formula: C12 H21 F6 N2 O3 P
• Calculated formula: C12 H21 F6 N2 O3 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O(CC[N+]1CCCC=1O)CCN1C(=O)CCC1
• Title of publication: N-Alkyl pyrrolidone ether podands as versatile alkali metal ion chelants.
• Authors of publication: Perrin, Andrea; Myers, Dominic; Fucke, Katharina; Musa, Osama M.; Steed, Jonathan W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3153 - 3161
• a: 11.6287 ± 0.0006 Å
• b: 13.8824 ± 0.0007 Å
• c: 20.0682 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3239.7 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0885
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No