Information card for entry 7133010

Structure parameters

• Formula: C39 H18 O3
• Calculated formula: C39 H18 O3
• SMILES: o1c2cc3c4cc5oc6c7c5cc4Cc3cc2c2c1cc1c3c(cc4c(oc5c4cc4c(c5)c(c6)c(C4)c7)c3)Cc1c2
• Title of publication: Synthesis and properties of an <i>O</i>-doped aromatic belt.
• Authors of publication: Han, Ying; Guo, Wei-Chen; Du, Xu-Sheng; Chen, Chuan-Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 44
• Pages of publication: 5719 - 5722
• a: 11.4275 ± 0.0004 Å
• b: 15.9886 ± 0.0006 Å
• c: 16.0325 ± 0.0004 Å
• α: 90°
• β: 97.391 ± 0.003°
• γ: 90°
• Cell volume: 2904.96 ± 0.17 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 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: 0.2194
• Residual factor for significantly intense reflections: 0.1966
• Weighted residual factors for significantly intense reflections: 0.4689
• Weighted residual factors for all reflections included in the refinement: 0.482
• Goodness-of-fit parameter for all reflections included in the refinement: 3.461
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No