Information card for entry 7124160

Structure parameters

• Formula: C45 H42 Cl2 S4
• Calculated formula: C44 H40 S4
• Title of publication: Self-sorting in dynamic disulfide assembly: new biphenyl-bridged “nanohoops” and unsymmetrical cyclophanes
• Authors of publication: Phan, Ngoc-Minh; Choy, Emma P. K. L.; Zakharov, Lev N.; Johnson, Darren W.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 16.152 ± 0.004 Å
• b: 5.5339 ± 0.0012 Å
• c: 22.599 ± 0.005 Å
• α: 90°
• β: 107.429 ± 0.015°
• γ: 90°
• Cell volume: 1927.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1667
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No