Information card for entry 1555391

Structure parameters

• Formula: C48 H70 Cl I2 N7 O
• Calculated formula: C48 H70 Cl I2 N7 O
• SMILES: Ic1n(nnc1c1cc(ccc1)c1nnn(c1I)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1
• 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: 11.7863 ± 0.0001 Å
• b: 15.6266 ± 0.0002 Å
• c: 27.3025 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5028.57 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No