Information card for entry 4335036

Structure parameters

• Formula: C39 H53 N11 O4 S
• Calculated formula: C39 H53 N11 O4 S
• Title of publication: Synthesis of Novel Polyazacryptands for Recognition of Tetrahedral Oxoanions and Their X-ray Structures
• Authors of publication: Debasish Jana; Ganesan Mani; Carola Schulzke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6427 - 6439
• a: 13.81 ± 0.004 Å
• b: 15.403 ± 0.005 Å
• c: 18.966 ± 0.006 Å
• α: 90°
• β: 91.868 ± 0.01°
• γ: 90°
• Cell volume: 4032 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1217
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No