Information card for entry 7243630

Structure parameters

• Formula: C16 H16 O10 S
• Calculated formula: C16 H16 O10 S
• Title of publication: Synthesis, X-ray characterization and theoretical study of all-cis 1,4:2,3:5,8:6,7-tetraepoxynaphthalenes: on the importance of through-space α-effect
• Authors of publication: Le , Anh T.; Tran, Thanh Van Thi; Le, Duan T.; Gomila, Rosa Maria; Frontera, Antonio; Zubkov, Fedor Ivanovich
• Journal of publication: CrystEngComm
• Year of publication: 2021
• a: 8.4936 ± 0.0017 Å
• b: 16.17 ± 0.003 Å
• c: 11.847 ± 0.002 Å
• α: 90°
• β: 109.38 ± 0.03°
• γ: 90°
• Cell volume: 1534.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No