Information card for entry 7120172

Structure parameters

• Formula: C104 H138 Cl8 N6 O12
• Calculated formula: C104 H138 Cl8 N6 O12
• Title of publication: Encapsulation and solid state sequestration of gases by calix[6]arene-based molecular containers
• Authors of publication: Lavendomme, Roy; Ajami, Daniela; Moerkerke, Steven; Wouters, Johan; Rissanen, Kari; Luhmer, Michel; Jabin, Ivan
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 13.7784 ± 0.0009 Å
• b: 14.3195 ± 0.0007 Å
• c: 16.956 ± 0.0008 Å
• α: 97.571 ± 0.004°
• β: 109.693 ± 0.005°
• γ: 114.255 ± 0.005°
• Cell volume: 2725.7 ± 0.3 ų
• Cell temperature: 149.8 K
• Ambient diffraction temperature: 149.8 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.162
• Residual factor for significantly intense reflections: 0.1316
• Weighted residual factors for significantly intense reflections: 0.3837
• Weighted residual factors for all reflections included in the refinement: 0.4171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.649
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No