Information card for entry 1575743

Structure parameters

• Common name: p-sulfonatocalix[4]arene / pentamidine / acetone host-guest complex
• Formula: C72 H96 N8 O28 S4
• Calculated formula: C72 H84 N8 O28 S4
• Title of publication: Host–guest conformational adaptation in the crystal complexes of pentamidine and p-sulfonato-calix[n]arenes
• Authors of publication: Kravets, Kateryna; Kravets, Mykola; Danylyuk, Oksana
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 40
• Pages of publication: 6611 - 6622
• a: 25.024 ± 0.003 Å
• b: 13.519 ± 0.002 Å
• c: 24.37 ± 0.004 Å
• α: 90°
• β: 108.954 ± 0.017°
• γ: 90°
• Cell volume: 7797 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1574
• Residual factor for significantly intense reflections: 0.1234
• Weighted residual factors for significantly intense reflections: 0.3545
• Weighted residual factors for all reflections included in the refinement: 0.3988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No