Information card for entry 2023114

Structure parameters

• Chemical name: 5,17-Dibromo-26,28-dihydroxy-25,27-dipropynyloxycalix[4]arene
• Formula: C34 H26 Br2 O4
• Calculated formula: C34 H26 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: 10.1542 ± 0.0003 Å
• b: 11.9156 ± 0.0003 Å
• c: 11.9964 ± 0.0004 Å
• α: 75.221 ± 0.001°
• β: 88.341 ± 0.001°
• γ: 81.751 ± 0.001°
• Cell volume: 1388.9 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0535
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No