Information card for entry 4122356

Structure parameters

• Formula: C54 H69 N5 O8 S2
• Calculated formula: C54 H69 N5 O8 S2
• Title of publication: Intramolecular indicator displacement assay for anions: supramolecular sensor for glyphosate.
• Authors of publication: Minami, Tsuyoshi; Liu, Yuanli; Akdeniz, Ali; Koutnik, Petr; Esipenko, Nina A.; Nishiyabu, Ryuhei; Kubo, Yuji; Anzenbacher, Jr, Pavel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 32
• Pages of publication: 11396 - 11401
• a: 9.835 ± 0.005 Å
• b: 15.598 ± 0.007 Å
• c: 17.538 ± 0.008 Å
• α: 91.992 ± 0.009°
• β: 98.322 ± 0.011°
• γ: 100.485 ± 0.008°
• Cell volume: 2612 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1693
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2235
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No