Information card for entry 1514481

Structure parameters

• Formula: C54 H64 B F4 N16 O7 P2
• Calculated formula: C54 H64 B F4 N16 O7 P2
• SMILES: [O-]P(OP(=O)([O-])[O-])(=O)[O-].[F-][B](F)(F)F.C[n+]1nn2cc1c1ccc([nH]1)C(C)(C)c1ccc([nH]1)c1cn(n[n+]1C)c1cc(cc(c1)C(C)(C)C)n1cc(c3[nH]c(C(c4[nH]c(c5cn(c6cc2cc(c6)C(C)(C)C)n[n+]5C)cc4)(C)C)cc3)[n+](n1)C
• Title of publication: A pyrrole-based triazolium-phane with NH and cationic CH donor groups as a receptor for tetrahedral oxyanions that functions in polar media
• Authors of publication: Cai, Jiajia; Hay, Benjamin P.; Young, Neil J.; Yang, Xiaoping; Sessler, Jonathan L.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1560
• a: 19.726 ± 0.009 Å
• b: 15.697 ± 0.006 Å
• c: 22.564 ± 0.009 Å
• α: 90°
• β: 101.404 ± 0.006°
• γ: 90°
• Cell volume: 6849 ± 5 ų
• Cell temperature: 113 ± 1 K
• Ambient diffraction temperature: 113 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1617
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2326
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No