Information card for entry 1515508

Structure parameters

• Formula: C46 H54 F24 N10 O4 P4
• Calculated formula: C46 H54 F24 N10 O4 P4
• SMILES: c1cc2ccc1C[n+]1ccn(c1)c1ccc(cc1)n1cc[n+](c1)Cc1ccc(C[n+]3cn(c4ccc(n5c[n+](C2)cc5)cc4)cc3)cc1.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.O=CN(C)C.O=CN(C)C.O.O
• Title of publication: A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly
• Authors of publication: Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 494
• a: 16.7324 ± 0.0003 Å
• b: 20.1029 ± 0.0003 Å
• c: 17.8841 ± 0.0003 Å
• α: 90°
• β: 108.474 ± 0.0007°
• γ: 90°
• Cell volume: 5705.66 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.1162
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections: 0.2248
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8573
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No