Information card for entry 1546597

Structure parameters

• Formula: C28 H33 N7 O10 S
• Calculated formula: C28 H33 N7 O10 S
• SMILES: S(=O)(=O)(Oc1cc2Oc3nc(Oc4cccc(Oc5nc(OC)nc(Oc(c1)c2)n5)c4)nc(OC)n3)[O-].[N+](CC)(CC)(CC)CC
• Title of publication: Anionic Head Containing Oxacalix[2]arene[2]triazines: Synthesis and Anion-π-Directed Self-Assembly in Solution and Solid State.
• Authors of publication: Xu, Rui-Bin; Wang, Qi-Qiang; Ao, Yu-Fei; Li, Zhi-Yan; Huang, Zhi-Tang; Wang, De-Xian
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 738 - 741
• a: 11.585 ± 0.002 Å
• b: 18.121 ± 0.003 Å
• c: 14.653 ± 0.003 Å
• α: 90°
• β: 99.339 ± 0.003°
• γ: 90°
• Cell volume: 3035.4 ± 1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0712
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No