Information card for entry 4503696

Structure parameters

• Formula: C78 H116 N8 O25 S6
• Calculated formula: C78 H116 N8 O25 S6
• Title of publication: Anion Dependent Water Clusters Encapsulated Inside a Cryptand Cavity
• Authors of publication: Li, Yu; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3689
• a: 16.364 ± 0.002 Å
• b: 22.858 ± 0.003 Å
• c: 23.775 ± 0.003 Å
• α: 90°
• β: 99.876 ± 0.003°
• γ: 90°
• Cell volume: 8761.2 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No