Information card for entry 4036113

Structure parameters

• Formula: C36 H46 B I2 N9 O8 S
• Calculated formula: C36 H46 B I2 N9 O8 S
• SMILES: Ic1[n+](nn(c1c1cc(ccc1)c1n(n[n+](c1I)c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])[O-].OB(O)O.O.N#CC.N#CC.N#CC
• Title of publication: Anion receptors based on halogen bonding with halo-1,2,3-triazoliums.
• Authors of publication: Tepper, Ronny; Schulze, Benjamin; Jäger, Michael; Friebe, Christian; Scharf, Daniel H.; Görls, Helmar; Schubert, Ulrich S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3139 - 3150
• a: 11.6178 ± 0.0002 Å
• b: 12.8054 ± 0.0002 Å
• c: 15.4388 ± 0.0003 Å
• α: 100.157 ± 0.001°
• β: 93.967 ± 0.001°
• γ: 103.274 ± 0.001°
• Cell volume: 2185.98 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No