Information card for entry 4038228

Structure parameters

• Formula: C16 H14 N2 O5 S2
• Calculated formula: C16 H14 N2 O5 S2
• Title of publication: Adaptive Covalent Networks Enabled by Dual Reactivity: The Evolution of Reversible Covalent Bonds, Their Molecular Assemblies, and Guest Recognition.
• Authors of publication: Mao, Jialin; Hai, Yu; Ye, Hebo; You, Lei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 8
• Pages of publication: 5351 - 5361
• a: 8.7488 ± 0.0003 Å
• b: 16.633 ± 0.0008 Å
• c: 22.2697 ± 0.001 Å
• α: 90.008 ± 0.004°
• β: 89.96 ± 0.004°
• γ: 90.013 ± 0.003°
• Cell volume: 3240.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1869
• Residual factor for significantly intense reflections: 0.1571
• Weighted residual factors for significantly intense reflections: 0.3869
• Weighted residual factors for all reflections included in the refinement: 0.3994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No