Information card for entry 7029092

Structure parameters

• Formula: C48 H80.56 F18 N8 Na3 O12.28 P3
• Calculated formula: C48 H80 F18 N8 Na3 O12.284 P3
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N12C(=[O]3[Na]45([OH2])([O]=C6N(CCOCCN7CCCC7=O)CCC6)[O]67=C8N(CC[O](CC1)[Na]1936[O]34=C4N(CCC4)CC[O]1CCN1C(=[O]9[Na]4673[O]=C3N(CCC3)CC[O]4CCN3C(=[O]56)CCC3)CCC1)CCC8)CCC2.[P](F)(F)(F)(F)(F)[F-]
• 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: 13.201 ± 0.0004 Å
• b: 13.6768 ± 0.0004 Å
• c: 18.1009 ± 0.0005 Å
• α: 85.7 ± 0.002°
• β: 84.89 ± 0.002°
• γ: 88.882 ± 0.002°
• Cell volume: 3245.65 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No