Information card for entry 1515234

Structure parameters

• Formula: C86 H109 F30 N16 O10 P
• Calculated formula: C86 H109 F30 N16 O10 P
• SMILES: C(CNC(=O)Nc1c(c(c(c(c1F)F)F)F)F)N(CCNC(=O)Nc1c(c(c(c(c1F)F)F)F)F)CCNC(=O)Nc1c(c(c(c(c1F)F)F)F)F.C(CNC(=O)Nc1c(c(c(c(c1F)F)F)F)F)N(CCNC(=O)Nc1c(c(c(c(c1F)F)F)F)F)CCNC(=O)Nc1c(c(c(c(c1F)F)F)F)F.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[O-]P(=O)([O-])O
• Title of publication: Acid/base controlled size modulation of capsular phosphates, hydroxide encapsulation, quantitative and clean extraction of sulfate with carbonate capsules of a tripodal urea receptor
• Authors of publication: Akhuli, Bidyut; Ravikumar, I.; Ghosh, Pradyut
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1522
• a: 19.21 ± 0.004 Å
• b: 20.782 ± 0.004 Å
• c: 25.12 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10028 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No