Information card for entry 7101130

Structure parameters

• Formula: C35 H48 N12 O12 S
• Calculated formula: C35 H48 N12 O12 S
• 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: 12.402 ± 0.002 Å
• b: 14.566 ± 0.003 Å
• c: 22.629 ± 0.005 Å
• α: 90°
• β: 97.793 ± 0.004°
• γ: 90°
• Cell volume: 4050.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1102
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No