Information card for entry 4516924

Structure parameters

• Formula: C80 H120 N18 O16 S
• Calculated formula: C79.998 H119.995 N18 O16 S
• Title of publication: An Ideal <i>C</i>₃-Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by <i>m</i>-Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors.
• Authors of publication: Portis, Bobby; Mirchi, Ali; Emami Khansari, Maryam; Pramanik, Avijit; Johnson, Corey R.; Powell, Douglas R.; Leszczynski, Jerzy; Hossain, Md Alamgir
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 5840 - 5849
• a: 27.389 ± 0.002 Å
• b: 27.389 ± 0.002 Å
• c: 9.7549 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6337.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 143
• Hermann-Mauguin space group symbol: P 3
• Hall space group symbol: P 3
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No