Information card for entry 4132767

Structure parameters

• Formula: C62.5 H44 Cl5.5 D1.5 N7 O7
• Calculated formula: C62.5 H41.5 Cl5.5 N7 O7
• Title of publication: A Stimuli-Responsive Molecular Capsule with Switchable Dynamics, Chirality, and Encapsulation Characteristics.
• Authors of publication: Zhiquan, Lei; Xie, Han; Border, Sarah E.; Gallucci, Judith; Pavlović, Radoslav Z; Badjić, Jovica D
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 35
• Pages of publication: 11091 - 11100
• a: 18.4626 ± 0.0007 Å
• b: 19.0335 ± 0.0008 Å
• c: 19.1173 ± 0.0008 Å
• α: 90°
• β: 100.614 ± 0.002°
• γ: 90°
• Cell volume: 6603 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1111
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.2881
• Weighted residual factors for all reflections included in the refinement: 0.2958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No