Information card for entry 1513821

Structure parameters

• Formula: C44.4 H34.4 Cl7.2 N4 O8 S2
• Calculated formula: C44.4 H34 Cl7.2 N4 O8 S2
• Title of publication: Selective anion sensing by chiral macrocyclic receptors with multiple hydrogen-bonding sites
• Authors of publication: Ema, Tadashi; Okuda, Keiichi; Watanabe, Sagiri; Yamasaki, Takayuki; Minami, Tsuyoshi; Esipenko, Nina A.; Anzenbacher, Jr, Pavel
• Journal of publication: Organic Letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1302 - 1305
• a: 15.769 ± 0.012 Å
• b: 27.12 ± 0.02 Å
• c: 11.319 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4841 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No