Information card for entry 1518362

Structure parameters

• Chemical name: ksk1622
• Formula: C82 H92 N4 O12
• Calculated formula: C80 H88 N4 O11
• 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: 16.284 ± 0.003 Å
• b: 21.681 ± 0.004 Å
• c: 24.254 ± 0.005 Å
• α: 65.823 ± 0.004°
• β: 87.933 ± 0.005°
• γ: 77.172 ± 0.005°
• Cell volume: 7602 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.1204
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2481
• Weighted residual factors for all reflections included in the refinement: 0.2613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No