Information card for entry 4108211

Structure parameters

• Formula: C42 H48 N6 O21 S3
• Calculated formula: C36 H30 N6 O18
• SMILES: O=N(=O)c1cc(C(=O)OCc2c(c(c(c(c2CC)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)CC)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)CC)cc(N(=O)=O)c1
• Title of publication: Solution Phase Measurement of Both Weak σ and C-H...X-Hydrogen Bonding Interactions in Synthetic Anion Receptors
• Authors of publication: Orion B. Berryman; Aaron C. Sather; Benjamin P. Hay; Jeffrey S. Meisner; Darren W. Johnson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10895 - 10897
• a: 28.272 ± 0.012 Å
• b: 5.075 ± 0.002 Å
• c: 37.126 ± 0.015 Å
• α: 90°
• β: 110.669 ± 0.007°
• γ: 90°
• Cell volume: 4984 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1736
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No