Information card for entry 7056226

Structure parameters

• Chemical name: 3b
• Formula: C56 H84 N12 O8
• Calculated formula: C56 H84 N12 O8
• 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: 9.022 ± 0.0005 Å
• b: 30.897 ± 0.002 Å
• c: 22.709 ± 0.002 Å
• α: 90°
• β: 110.681 ± 0.003°
• γ: 90°
• Cell volume: 5922.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.319
• Residual factor for significantly intense reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.2937
• Weighted residual factors for all reflections included in the refinement: 0.3704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No