Information card for entry 7250159

Structure parameters

• Formula: C32 H46 N6 O14
• Calculated formula: C32 H46 N6 O14
• 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: 11.5 ± 0.0001 Å
• b: 16.761 ± 0.0002 Å
• c: 19.589 ± 0.0002 Å
• α: 104.953 ± 0.001°
• β: 91.171 ± 0.001°
• γ: 95.137 ± 0.001°
• Cell volume: 3629.58 ± 0.07 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0377
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No