Information card for entry 1518367

Structure parameters

• Chemical name: ksk1823
• Formula: C74 H77 Cl3 Cs F N4 O7
• Calculated formula: C73 H75.12 Cs F N4 O7
• Title of publication: Ion pair-induced conformational motion in calix[4]arene-strapped calix[4]pyrroles
• Authors of publication: Kim, Sung Kuk; Lynch, Vincent M.; Hay, Benjamin P.; Kim, Jong Seung; Sessler, Jonathan L.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1404
• a: 17.1643 ± 0.0012 Å
• b: 20.272 ± 0.0015 Å
• c: 20.1109 ± 0.0015 Å
• α: 90°
• β: 99.129 ± 0.002°
• γ: 90°
• Cell volume: 6909 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1028
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No