Information card for entry 7134394

Structure parameters

• Formula: C21 H26 Cl N O
• Calculated formula: C21 H26 Cl N O
• 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: 42.2883 ± 0.0016 Å
• b: 9.4126 ± 0.0002 Å
• c: 9.1436 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3639.54 ± 0.18 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No