Information card for entry 4034206

Structure parameters

• Formula: C111 H150 Br8 Cl11 N17 O28
• Calculated formula: C111 H150 Br8 Cl11 N17 O28
• SMILES: Brc1c(Oc2nc3Oc4cc(cc(Oc5nc(nc(Oc6c(O)c(Oc(n2)n3)cc(c6)C(=O)OC)n5)Oc2c(Br)cccc2Br)c4O)C(=O)OC)c(Br)ccc1.c12nc(nc(Oc3cc(cc(Oc4nc(nc(Oc5c(O)c(O1)cc(c5)C(=O)OC)n4)Oc1c(Br)cccc1Br)c3O)C(=O)OC)n2)Oc1c(Br)cccc1Br.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.ClCCl.ClCCl.ClCCl.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O
• Title of publication: Anion Transporters Based on Noncovalent Balance including Anion-π, Hydrogen, and Halogen Bonding.
• Authors of publication: Huang, Wen-Long; Wang, Xu-Dong; Li, Sen; Zhang, Rui; Ao, Yu-Fei; Tang, Jun; Wang, Qi-Qiang; Wang, De-Xian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8859 - 8869
• a: 13.3373 ± 0.0003 Å
• b: 17.9188 ± 0.0004 Å
• c: 57.9576 ± 0.0011 Å
• α: 90°
• β: 93.081 ± 0.002°
• γ: 90°
• Cell volume: 13831.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.1742
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No