Information card for entry 7120170

Structure parameters

• Formula: C55 H72 Cl12 F3 N3 O5 S0.5
• Calculated formula: C55 H72 Cl12 F3 N3 O5 S0.5
• 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: 13.8587 ± 0.0004 Å
• b: 16.6708 ± 0.0005 Å
• c: 16.8553 ± 0.0006 Å
• α: 109.455 ± 0.003°
• β: 102.536 ± 0.003°
• γ: 102.194 ± 0.003°
• Cell volume: 3410 ± 0.2 ų
• Cell temperature: 150.1 ± 0.4 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2377
• Residual factor for significantly intense reflections: 0.2093
• Weighted residual factors for significantly intense reflections: 0.5586
• Weighted residual factors for all reflections included in the refinement: 0.5778
• Goodness-of-fit parameter for all reflections included in the refinement: 2.39
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No