Information card for entry 7010625

Structure parameters

• Formula: C96.5 H126.5 B Cl1.5 N6 Na O8
• Calculated formula: C96.5 H126.5 B Cl1.5 N6 Na O8
• Title of publication: Concurrent insertion of cationic guest and solvent molecules in molecular receptors. Co-complexation of the sodium cation and acetonitrile by a calix[4]arene tetra-acetamide
• Authors of publication: Arvin Moser; Glenn P. A. Yap; Christian Detellier
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 428 - 434
• a: 18.128 ± 0.002 Å
• b: 18.128 ± 0.002 Å
• c: 29.457 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9680 ± 2 ų
• Cell temperature: 236 ± 2 K
• Ambient diffraction temperature: 236 ± 2 K
• Number of distinct elements: 7
• Space group number: 103
• Hermann-Mauguin space group symbol: P 4 c c
• Hall space group symbol: P 4 -2c
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No