Information card for entry 4034205

Structure parameters

• Formula: C92 H98 Cl2.5 I4 N14.5 O26
• Calculated formula: C92 H98 Cl2.5 I4 N14.5 O26
• SMILES: Ic1c(Oc2nc3Oc4cc(cc(Oc5nc(nc(Oc6cc(cc(Oc(n2)n3)c6O)C(=O)OC)n5)Oc2c(I)cccc2)c4O)C(=O)OC)cccc1.c12nc(nc(Oc3cc(cc(Oc4nc(nc(Oc5cc(cc(O1)c5O)C(=O)OC)n4)Oc1c(I)cccc1)c3O)C(=O)OC)n2)Oc1c(I)cccc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O1CCOCC1.[Cl-].[Cl-].[Cl-]
• 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: 15.6454 ± 0.0003 Å
• b: 15.8125 ± 0.0003 Å
• c: 23.8504 ± 0.0005 Å
• α: 106.007 ± 0.002°
• β: 108.73 ± 0.002°
• γ: 92.977 ± 0.002°
• Cell volume: 5306.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No