Information card for entry 7238421

Structure parameters

• Formula: C64 H76 Cl F6 N6 O16 P
• Calculated formula: C64 H76 Cl F6 N6 O16 P
• Title of publication: Anion templated assembly of [2]catenanes capable of chloride anion recognition in aqueous solvent media
• Authors of publication: Evans, Nicholas H.; Allinson, Emma S. H.; Lankshear, Michael D.; Ng, Ka-Yuen; Cowley, Andrew R.; Serpell, Christopher J.; Santos, Sérgio M.; Costa, Paulo J.; Félix, Vítor; Beer, Paul D.
• Journal of publication: RSC Advances
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 995
• a: 30.0276 ± 0.0003 Å
• b: 23.8378 ± 0.0003 Å
• c: 8.9679 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6419.15 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 7
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1343
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No