Information card for entry 7127561

Structure parameters

• Formula: C29 H34 Cl F6 N4 O4 P
• Calculated formula: C29 H34 Cl F6 N4 O4 P
• SMILES: [Cl-].[P](F)(F)(F)(F)(F)[F-].O(CCOCC=C)c1cc(n2cc[n+](c2)Cn2cc[n+](c2)c2cccc(c2)OCCOCC=C)ccc1
• 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: 22.115 ± 0.002 Å
• b: 8.2941 ± 0.0008 Å
• c: 17.1145 ± 0.0016 Å
• α: 90°
• β: 93.599 ± 0.005°
• γ: 90°
• Cell volume: 3133 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0994
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections: 0.1718
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2674
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No