Information card for entry 7153854

Structure parameters

• Formula: C116 H130 Br N7 O11
• Calculated formula: C116 H130 Br N7 O11
• Title of publication: Halide selective anion recognition by an amide-triazolium axle containing [2]rotaxane.
• Authors of publication: White, Nicholas G.; Colaço, Ana R; Marques, Igor; Félix, Vítor; Beer, Paul D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 27
• Pages of publication: 4924 - 4931
• a: 11.6001 ± 0.0009 Å
• b: 11.9543 ± 0.0008 Å
• c: 38.07 ± 0.002 Å
• α: 92.117 ± 0.005°
• β: 95.202 ± 0.006°
• γ: 109.608 ± 0.007°
• Cell volume: 4939.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1692
• Residual factor for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections: 0.3363
• Weighted residual factors for significantly intense reflections: 0.3239
• Weighted residual factors for all reflections included in the refinement: 0.3363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0893
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No