Information card for entry 7029088

Structure parameters

• Formula: C36 H60 F12 N6 Na2 O6 P2
• Calculated formula: C36 H60 F12 N6 Na2 O6 P2
• SMILES: [Na+].O=C1N(CCC(C)N2CCCC2=O)CCC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C1CCC(=O)N1CCC(C)N1C(CCC1)=O.C1CCC(=O)N1CCC(C)N1CCCC1=O.[Na+]
• 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: 23.9245 ± 0.0006 Å
• b: 23.9245 ± 0.0006 Å
• c: 13.3123 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6598.9 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.177
• Residual factor for significantly intense reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.2853
• Weighted residual factors for all reflections included in the refinement: 0.3214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No