Information card for entry 1575748

Structure parameters

• Common name: p-sulfonato-calix[8]arene/ pentamidine / ethanol host-guest complex
• Formula: C268 H396.58 N32 O130.29 S16
• Calculated formula: C268 H300 N32 O84.939 S16
• 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: 33.9061 ± 0.0005 Å
• b: 41.7359 ± 0.0005 Å
• c: 46.4819 ± 0.0007 Å
• α: 90°
• β: 94.332 ± 0.002°
• γ: 90°
• Cell volume: 65588.7 ± 1.6 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: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1742
• Residual factor for significantly intense reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.3092
• Weighted residual factors for all reflections included in the refinement: 0.3796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No