Information card for entry 2023116

Structure parameters

• Chemical name: 25,27-Bis(2-azidoethoxy)-5,17-dibromo-26,28-dihydroxycalix[4]arene
• Formula: C32 H28 Br2 N6 O4
• Calculated formula: C32 H28 Br2 N6 O4
• SMILES: Brc1cc2c(O)c(c1)Cc1cccc(c1OCCN=N#N)Cc1c(O)c(cc(Br)c1)Cc1c(OCCN=N#N)c(ccc1)C2
• 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: 36.3261 ± 0.0007 Å
• b: 36.3261 ± 0.0007 Å
• c: 12.1054 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13834 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No