Information card for entry 7058184

Structure parameters

• Formula: C78 H90 N6 O4
• Calculated formula: C78 H90 N6 O4
• Title of publication: Triazolated calix[4]arenes from 2-azidoethylated precursors: is there a difference in the way the triazoles are attached to narrow rims?
• Authors of publication: Gorbunov, Alexander; Kuznetsova, Julia; Puchnin, Kirill; Kovalev, Vladimir; Vatsouro, Ivan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4562
• a: 13.564 ± 0.002 Å
• b: 22.418 ± 0.004 Å
• c: 22.576 ± 0.003 Å
• α: 90°
• β: 94.043 ± 0.008°
• γ: 90°
• Cell volume: 6847.8 ± 1.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No