Information card for entry 4038555

Structure parameters

• Formula: C54 H80 N20 O22
• Calculated formula: C54 H80 N20 O22
• 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: 9.8128 ± 0.0004 Å
• b: 16.744 ± 0.0008 Å
• c: 20.0298 ± 0.0011 Å
• α: 86.159 ± 0.004°
• β: 89.162 ± 0.004°
• γ: 85.312 ± 0.004°
• Cell volume: 3272.5 ± 0.3 ų
• Cell temperature: 153 ± 0.1 K
• Ambient diffraction temperature: 153 ± 0.1 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: 0.092
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No