Information card for entry 4110238

Structure parameters

• Formula: C45 H69 N9 O9 S3
• Calculated formula: C45 H69 N9 O9 S3
• Title of publication: Architectural Diversity and Elastic Networks in Hydrogen-Bonded Host Frameworks: From Molecular Jaws to Cylinders
• Authors of publication: Matthew J. Horner; K. Travis Holman; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14640 - 14660
• a: 19.169 ± 0.002 Å
• b: 22.004 ± 0.003 Å
• c: 13.2277 ± 0.0016 Å
• α: 90°
• β: 103.582 ± 0.002°
• γ: 90°
• Cell volume: 5423.3 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No