Information card for entry 4108212

Structure parameters

• Formula: C36 H30 N6 O18
• Calculated formula: C36 H30 N6 O18
• SMILES: O=N(=O)c1ccc(C(=O)OCc2c(c(c(c(c2CC)COC(=O)c2c(N(=O)=O)cc(N(=O)=O)cc2)CC)COC(=O)c2ccc(N(=O)=O)cc2N(=O)=O)CC)c(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: 5.6949 ± 0.0012 Å
• b: 19.833 ± 0.004 Å
• c: 33.883 ± 0.007 Å
• α: 84.106 ± 0.004°
• β: 85.278 ± 0.005°
• γ: 81.873 ± 0.005°
• Cell volume: 3759.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.109
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No