Information card for entry 1514136

Structure parameters

• Formula: C46 H37 N7 O10
• Calculated formula: C46 H37 N7 O10
• SMILES: O1c2ccc3c(cccc3)c2c2c3ccccc3ccc2OCC(=O)Nc2nc(NC(=O)c3cc(C(=O)Nc4nc(NC(=O)C1)ccc4)cc(N(=O)=O)c3)ccc2.O(C(=O)C)CC
• 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: 10.0375 ± 0.001 Å
• b: 41.669 ± 0.003 Å
• c: 10.5117 ± 0.0009 Å
• α: 90°
• β: 110.473 ± 0.004°
• γ: 90°
• Cell volume: 4118.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1513822
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No