Information card for entry 4126160

Structure parameters

• Formula: C34 H46 N6 O9
• Calculated formula: C34 H46 N6 O9
• Title of publication: Surprisingly High Selectivity and High Affinity in Mercury Recognition by H-Bonded Cavity-Containing Aromatic Foldarands.
• Authors of publication: Shen, Jie; Ren, Changliang; Zeng, Huaqiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5387 - 5396
• a: 12.1129 ± 0.0009 Å
• b: 12.7793 ± 0.001 Å
• c: 13.0678 ± 0.001 Å
• α: 69.583 ± 0.002°
• β: 68.112 ± 0.002°
• γ: 75.921 ± 0.002°
• Cell volume: 1744.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No