Information card for entry 7154286

Structure parameters

• Chemical name: gamma-cyclodextrin duplex
• Formula: C48 H78 O86.066 S2
• Calculated formula: C48 H78 O86.1087 S2
• Title of publication: A γ-cyclodextrin duplex connected with two disulfide bonds: synthesis, structure and inclusion complexes.
• Authors of publication: Volkov, Sergey; Kumprecht, Lukáš; Buděšínský, Miloš; Lepšík, Martin; Dušek, Michal; Kraus, Tomáš
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2980 - 2985
• a: 29.9748 ± 0.0004 Å
• b: 29.9748 ± 0.0004 Å
• c: 29.9748 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26932 ± 0.6 ų
• Cell temperature: 119.8 ± 0.6 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for significantly intense reflections: 3.34
• Goodness-of-fit parameter for all reflections included in the refinement: 2.77
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No