Information card for entry 1513402

Structure parameters

• Formula: C81 H108 F15 N15 O9
• Calculated formula: C81 H108 F15 N15 O9
• SMILES: O=C(Nc1ccccc1NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)NCCN(CCNC(=O)Nc1ccccc1NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)CCNC(=O)Nc1ccccc1NC(=O)Nc1c(F)c(F)c(c(c1F)F)F.[O-]C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
• Title of publication: Absorption of Atmospheric CO2 as Carbonate Inside the Molecular Cavity of a New Tripodal Hexaurea Receptor.
• Authors of publication: Pramanik, Avijit; Emami Khansari, Maryam; Powell, Douglas R.; Fronczek, Frank R.; Hossain, Md Alamgir
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 366 - 369
• a: 41.238 ± 0.002 Å
• b: 13.6194 ± 0.0008 Å
• c: 14.9845 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8415.8 ± 0.8 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No