Information card for entry 7101129

Structure parameters

• Formula: C38 H82.5 N8 O27.25 S5
• Calculated formula: C38 H82.494 N8 O27.247 S5
• Title of publication: Encapsulated sulphates: Insight to binding propensities
• Authors of publication: Kristin Bowman-James; Md.Alamgir Hossain; Sung Ok Kang; Douglas R. Powell
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 3
• a: 13.43 ± 0.0008 Å
• b: 13.5957 ± 0.0009 Å
• c: 16.3025 ± 0.001 Å
• α: 108.026 ± 0.002°
• β: 98.526 ± 0.002°
• γ: 95.226 ± 0.002°
• Cell volume: 2769.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No