Information card for entry 1575742

Structure parameters

• Common name: p-sulfonatocalix[6]arene / pentamidine / methanol host-guest complex
• Formula: C101 H132.56 N12 O40.28 S6
• Calculated formula: C101 H115.737 N12 O40.277 S6
• 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: 12.3629 ± 0.0005 Å
• b: 16.5072 ± 0.0007 Å
• c: 28.5794 ± 0.0017 Å
• α: 85.914 ± 0.004°
• β: 85.67 ± 0.004°
• γ: 74.715 ± 0.004°
• Cell volume: 5602 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.1725
• Residual factor for significantly intense reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.3104
• Weighted residual factors for all reflections included in the refinement: 0.35
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No