Information card for entry 4038556

Structure parameters

• Formula: C54 H66 N14
• Calculated formula: C54 H66 N14
• Title of publication: Control of Photoisomerization of an Azoazacryptand by Anion Binding and Cucurbit[8]uril Encapsulation in an Aqueous Solution.
• Authors of publication: Oshchepkov, Aleksandr S.; Namashivaya, Siva S. R.; Khrustalev, Victor N.; Hampel, Frank; Laikov, Dimitri N.; Kataev, Evgeny A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 25.2762 ± 0.0008 Å
• b: 9.5637 ± 0.0001 Å
• c: 24.9579 ± 0.0008 Å
• α: 90°
• β: 125.694 ± 0.005°
• γ: 90°
• Cell volume: 4899.8 ± 0.4 ų
• Cell temperature: 153 ± 0.1 K
• Ambient diffraction temperature: 153 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No