Information card for entry 7029094

Structure parameters

• Formula: C72 H88 B2 N4 Na2 O10
• Calculated formula: C72 H88 B2 N4 Na2 O10
• SMILES: [Na]123([OH2])([OH2])[O]=C4CCCN4CC[O]1CCN1C(CCC1)=[O]2[Na]12([OH2])([OH2])[O]=C4CCCN4CC[O]1CCN1C(CCC1)=[O]23.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[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: 11.938 ± 0.0005 Å
• b: 12.1701 ± 0.0005 Å
• c: 13.1018 ± 0.0007 Å
• α: 67.444 ± 0.004°
• β: 75.171 ± 0.004°
• γ: 78.989 ± 0.003°
• Cell volume: 1690.15 ± 0.14 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: 0.0791
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No