Information card for entry 7134393

Structure parameters

• Formula: C25 H34 I N
• Calculated formula: C25 H34 I N
• Title of publication: Metal cations switch geometry of β-cyclodextrin complexes
• Authors of publication: Kolařík, Václav; Hromádková, Aneta; Knirsch, Adam; Prucková, Zdeňka; Janovský, Petr; Rouchal, Michal; Ward, Jas S.; Rissanen, Kari; Vícha, Robert
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 39
• Pages of publication: 7077 - 7080
• a: 17.4227 ± 0.0006 Å
• b: 9.8519 ± 0.0003 Å
• c: 13.1335 ± 0.0003 Å
• α: 90°
• β: 97.198 ± 0.003°
• γ: 90°
• Cell volume: 2236.56 ± 0.12 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No