Information card for entry 7029095

Structure parameters

• Formula: C96 H120 B2 N8 Na2 O12
• Calculated formula: C96 H120 B2 N8 Na2 O12
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Na]123([O]=C4CCCN4CCOCCN4C(=O)CCC4)[O](CCN4C(=[O]1)CCC4)CCN1C(CCC1)=[O]2[Na]12([O]=C4CCCN4CCOCCN4C(=O)CCC4)[O](CCN4C(=[O]1)CCC4)CCN1C(CCC1)=[O]23.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.5127 ± 0.0006 Å
• b: 13.7549 ± 0.0009 Å
• c: 15.9209 ± 0.0007 Å
• α: 71.514 ± 0.005°
• β: 79.756 ± 0.004°
• γ: 66.772 ± 0.005°
• Cell volume: 2193.2 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No