Information card for entry 7250156

Structure parameters

• Formula: C22 H40 N2 O6 S2
• Calculated formula: C22 H40 N2 O6 S2
• Title of publication: Polymorphs and stoichiometric variants of crown ether-based molecular complexes: exploring the landscape of conformational flexibility and supramolecular interactions
• Authors of publication: Winson, Cinu; Kandasamy, Saravanan; Divya, Indira S.; Wozniak, Krzysztof; Varughese, Sunil
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 2698 - 2710
• a: 10.146 ± 0.0002 Å
• b: 14.144 ± 0.0004 Å
• c: 14.505 ± 0.0003 Å
• α: 91.7 ± 0.0019°
• β: 105.501 ± 0.0019°
• γ: 101.171 ± 0.002°
• Cell volume: 1960.51 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0253
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No