Information card for entry 7238422

Structure parameters

• Formula: C96 H131 N9 O40 S2
• Calculated formula: C96 H131 N9 O39.5552 S2
• 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: 19.6106 ± 0.0004 Å
• b: 19.6106 ± 0.0004 Å
• c: 31.5616 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10511.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections: 0.3538
• Weighted residual factors for significantly intense reflections: 0.3511
• Weighted residual factors for all reflections included in the refinement: 0.3538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No