Information card for entry 1555392

Structure parameters

• Formula: C54.5 H73 Cl5 I2 N8
• Calculated formula: C54.5 H73 Cl5 I2 N8
• 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: 16.4441 ± 0.0003 Å
• b: 19.3772 ± 0.0003 Å
• c: 19.7044 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6278.62 ± 0.18 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No