Information card for entry 7243629

Structure parameters

• Formula: C16 H16 O9
• Calculated formula: C16 H16 O9
• 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: 9.4396 ± 0.0019 Å
• b: 11.62 ± 0.002 Å
• c: 13.907 ± 0.003 Å
• α: 90°
• β: 91.59 ± 0.03°
• γ: 90°
• Cell volume: 1524.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No