Information card for entry 7001329

Structure parameters

• Formula: C43 H54 F16 N8 O3
• Calculated formula: C43 H54 F16 N8 O3
• SMILES: Fc1c(NC(=O)NCCN(CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.[F-].[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Anion complexation of a pentafluorophenyl-substituted tripodal urea receptor in solution and the solid state: selectivity toward phosphate
• Authors of publication: Ravikumar, I.; Lakshminarayanan, P. S.; Arunachalam, M.; Suresh, E.; Ghosh, Pradyut
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 21
• Pages of publication: 4160 - 4168
• a: 12.9366 ± 0.0013 Å
• b: 13.3131 ± 0.0013 Å
• c: 15.2703 ± 0.0015 Å
• α: 108.729 ± 0.002°
• β: 92.717 ± 0.002°
• γ: 108.518 ± 0.002°
• Cell volume: 2328.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.068
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No