Information card for entry 1501625

Structure parameters

• Formula: C64.2 H80.8 N24 S3.2
• Calculated formula: C71.2488 H80.4192 N24 S3.1048
• Title of publication: Designing Permeable Molecular Crystals That React with External Agents To Give Crystalline Products
• Authors of publication: Philippe Brunet; Eric Demers; Thierry Maris; Gary D. Enright; James D. Wuest
• Journal of publication: Angewandte Chemie International Edition
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5303 - 5306
• a: 20.988 ± 0.002 Å
• b: 20.988 ± 0.002 Å
• c: 16.816 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7407.4 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.2324
• Residual factor for significantly intense reflections: 0.121
• Weighted residual factors for significantly intense reflections: 0.333
• Weighted residual factors for all reflections included in the refinement: 0.3894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No