Information card for entry 7056227

Structure parameters

• Formula: C185 H304 N36 O33 S9
• Calculated formula: C185 H304 N36 O33 S9
• Title of publication: Straighforward Metal-Free Synthesis of an Azacalix[6]arene Forming a Host-Guest Complex with Fullerene C60
• Authors of publication: Canard, Gabriel; Jacquemin, Denis; SIRI, Olivier; Azarias, Cloé; Chen, Zhongrui
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 5284 - 5290
• a: 14.8072 ± 0.0005 Å
• b: 41.1391 ± 0.0012 Å
• c: 34.898 ± 0.002 Å
• α: 90°
• β: 95.387 ± 0.005°
• γ: 90°
• Cell volume: 21164.4 ± 1.5 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.2692
• Residual factor for significantly intense reflections: 0.167
• Weighted residual factors for significantly intense reflections: 0.4174
• Weighted residual factors for all reflections included in the refinement: 0.4808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No