Information card for entry 1501626

Structure parameters

• Formula: C46 H30 N12 S
• Calculated formula: C36.6 H32.54 N12 S0.94
• 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: 23.233 ± 0.016 Å
• b: 23.233 ± 0.016 Å
• c: 16.274 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8784 ± 13 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: 0.2278
• Residual factor for significantly intense reflections: 0.1888
• Weighted residual factors for significantly intense reflections: 0.4321
• Weighted residual factors for all reflections included in the refinement: 0.4611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No