Information card for entry 1555394

Structure parameters

• Formula: C91 H108 Cl3 I4 N15 O4
• Calculated formula: C91 H108 Cl3 I4 N15 O4
• SMILES: Ic1n(nnc1c1cc2c3c(n(c2cc1O)C(C)C)cc(O)c(c3)c1nnn(c1I)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.Ic1n(nnc1c1cc2c3c(n(c2cc1O)C(C)C)cc(O)c(c3)c1nnn(c1I)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl
• Title of publication: Preorganization in a Cleft-Type Anion Receptor Featuring Iodo-1,2,3-Triazoles As Halogen Bond Donors.
• Authors of publication: Tepper, Ronny; Schulze, Benjamin; Görls, Helmar; Bellstedt, Peter; Jäger, Michael; Schubert, Ulrich S.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5740 - 5743
• a: 20.9995 ± 0.0003 Å
• b: 15.2694 ± 0.0002 Å
• c: 28.6315 ± 0.0004 Å
• α: 90°
• β: 90.725 ± 0.004°
• γ: 90°
• Cell volume: 9179.9 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No