Information card for entry 7242125

Structure parameters

• Formula: C56 H80 O8
• Calculated formula: C56 H80 O8
• Title of publication: Conformational switch in the crystal states of a calix[4]arene
• Authors of publication: Mirzaei, Saber; Lindeman, Sergey V.; Wang, Denan; Mirzaei, M. Saeed; Timerghazin, Qadir K.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 9
• Pages of publication: 1906 - 1911
• a: 6.8417 ± 0.0003 Å
• b: 12.7268 ± 0.0006 Å
• c: 15.2879 ± 0.0006 Å
• α: 104.555 ± 0.004°
• β: 99.233 ± 0.003°
• γ: 98.058 ± 0.004°
• Cell volume: 1248.84 ± 0.1 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100.05 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No