Information card for entry 7130423

Structure parameters

• Formula: C55 H56 Cl2 N6
• Calculated formula: C55 H56 Cl2 N6
• Title of publication: Highly selective molecular sieving of cis- over trans-1,2-dichloroethene isomers
• Authors of publication: liu, xin; Alimi, Lukman; Khashab, Niveen M.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.7583 ± 0.0019 Å
• b: 5.3589 ± 0.0006 Å
• c: 25.148 ± 0.003 Å
• α: 90°
• β: 97.803 ± 0.004°
• γ: 90°
• Cell volume: 2371 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2071
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No