Information card for entry 4509770

Structure parameters

• Formula: C33 H51 Cl3 N12 O19 S4
• Calculated formula: C33 H51 Cl3.018 N12 O19 S4
• Title of publication: Molecular Capsules in Modular Frameworks
• Authors of publication: Liu, Yuzhou; Ward, Michael D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3859
• a: 12.6415 ± 0.0007 Å
• b: 28.2956 ± 0.0015 Å
• c: 13.6403 ± 0.0007 Å
• α: 90°
• β: 97.296 ± 0.003°
• γ: 90°
• Cell volume: 4839.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No