Information card for entry 7127560

Structure parameters

• Formula: C29 H34 F12 N4 O4 P2
• Calculated formula: C29 H34 F12 N4 O4 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(c1cc(n2c[n+](cc2)Cn2c[n+](cc2)c2cccc(c2)OCCOCC=C)ccc1)CCOCC=C
• Title of publication: Imidazolium-based catenane host for bromide recognition in aqueous media.
• Authors of publication: Serpell, Christopher J.; Park, Ah Young; Robinson, Carol V.; Beer, Paul D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 101 - 104
• a: 19.7417 ± 0.0004 Å
• b: 8.2997 ± 0.0002 Å
• c: 41.8665 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6859.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.1118
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections: 0.1934
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No