Information card for entry 7131057

Structure parameters

• Formula: C15 H9 N O4
• Calculated formula: C15 H9 N O4
• SMILES: N(=O)(=O)c1ccc(/C=C2\Oc3c(cccc3)C2=O)cc1
• Title of publication: AIE-active aurones for circularly polarized luminescence and trace water detection.
• Authors of publication: Duan, Wenzeng; Liu, Wenjing; Liu, Houting; Ji, Honghan; Huo, Yanmin; Wang, Huaiwei; Gong, Shuwen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• a: 3.855 ± 0.0004 Å
• b: 6.9039 ± 0.0007 Å
• c: 11.2145 ± 0.0011 Å
• α: 91.025 ± 0.002°
• β: 93.364 ± 0.003°
• γ: 96.825 ± 0.004°
• Cell volume: 295.75 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2224
• Weighted residual factors for all reflections included in the refinement: 0.2301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No