Information card for entry 4102428

Structure parameters

• Formula: C48 H72 Mg N20 O16 S0.57 Se0.43
• Calculated formula: C48 H72 Mg N20 O16 S0.569 Se0.431
• Title of publication: Selectivity Principles in Anion Separation by Crystallization of Hydrogen-Bonding Capsules
• Authors of publication: Radu Custelcean; Aurelien Bock; Bruce A. Moyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7177 - 7185
• a: 12.4742 ± 0.0008 Å
• b: 18.3503 ± 0.0011 Å
• c: 13.0549 ± 0.0008 Å
• α: 90°
• β: 91.54 ± 0.001°
• γ: 90°
• Cell volume: 2987.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No