Information card for entry 7107896

Structure parameters

• Formula: C158 H232 Cu28 N58 O32 S
• Calculated formula: C161.864 H169 Cu28 N58 O32 S
• Title of publication: Selective total encapsulation of the sulfate anion by neutral nano-jars
• Authors of publication: Isurika R. Fernando; Stuart A. Surmann; Alexander A. Urech; Alexander M. Poulsen; Gellert Mezei
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6860
• a: 20.4917 ± 0.0003 Å
• b: 20.7379 ± 0.0003 Å
• c: 28.6519 ± 0.0006 Å
• α: 99.579 ± 0.001°
• β: 100.964 ± 0.001°
• γ: 116.43 ± 0.001°
• Cell volume: 10258.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0831
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No