Information card for entry 2023115

Structure parameters

• Chemical name: 5,17-Dibromo-26,28-dipropoxy-25,27-dipropynyloxycalix[4]arene
• Formula: C40 H38 Br2 O4
• Calculated formula: C40 H38 Br2 O4
• Title of publication: Synthesis and crystal structures of 5,17-dibromo-26,28-dihydroxy-25,27-dipropynyloxycalix[4]arene, 5,17-dibromo-26,28-dipropoxy-25,27-dipropynyloxycalix[4]arene and 25,27-bis(2-azidoethoxy)-5,17-dibromo-26,28-dihydroxycalix[4]arene
• Authors of publication: Gorbunov, Alexander; Bezzubov, Stanislav; Malakhova, Maria; Kovalev, Vladimir; Vatsouro, Ivan
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 18.1223 ± 0.0007 Å
• b: 9.984 ± 0.0004 Å
• c: 18.2863 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3308.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No