Information card for entry 7213252

Structure parameters

• Formula: C85.5 H108 B F4 N2 Na O8 P2
• Calculated formula: C85.5 H100 B F4 N2 Na O8 P2
• SMILES: [B](F)(F)(F)[F-].c12cc(C(C)(C)C)cc(c1[O]1CP(=O)(c3ccccc3)c3ccccc3)Cc3cc(C(C)(C)C)cc(c3[O]3CC(=[O]4)N(CC)CC)Cc5cc(C(C)(C)C)cc(c5[O]5CP(=O)(c6ccccc6)c6ccccc6)Cc6c(c(C2)cc(C(C)(C)C)c6)[O]2CC(N(CC)CC)=[O][Na]12345.C(CC)CCCC
• Title of publication: Cation coordination by calix[4]arenes bearing amide and/or phosphine oxide pendant groups: how many arms are needed to bind Li+ vs. Na+? A combined NMR and molecular dynamics study
• Authors of publication: Baaden, Marc; Wipff, Georges; Yaftian, Mohamed Reza; Burgard, Michel; Matt, Dominique
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1315
• a: 27.739 ± 0.001 Å
• b: 24.1268 ± 0.0005 Å
• c: 12.294 ± 0.0005 Å
• α: 90°
• β: 92.051 ± 0.006°
• γ: 90°
• Cell volume: 8222.5 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 1.068
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.485
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No